12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene

C170H110N8O2 — CID 139459474

About 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene

12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene (PubChem CID 139459474) has the molecular formula C170H110N8O2 and a molecular weight of 2296.80 g/mol. Its IUPAC name is 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene.

Molecular Properties

• Compound Name: 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene
• PubChem CID: 139459474
• Molecular Formula: C170H110N8O2
• Molecular Weight: 2296.80 g/mol
• Exact Mass: 2294.88
• IUPAC Name: 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene
• SMILES: CC1(C)c2ccccc2N(c2ccc3c(-c4cccnc4)c4cc(N5c6ccccc6C(C)(C)c6cc7c(cc65)oc5cc6cc8ccc(-c9cc%10ccc%11cc%12c(c%13ccc(c9)c%10c%11%13)c9cc%10c(cc9n%12-c9ccccc9)N(c9ccc%11c(ccc%12cc(N%13c%14ccccc%14C(C)(C)c%14cc%15c%16c%17ccc%18cccc%19ccc(cc%16n(-c%16ccccc%16)c%15cc%14%13)c%17c%19%18)ccc%12%11)c9)c9ccccc9C%10(C)C)cc8cc6cc57)ccc4c(-c4cccnc4)c3c2)c2cc3oc4cc5cc6ccccc6cc5cc4c3cc21
• InChI: InChI=1S/C170H110N8O2/c1-167(2)137-40-19-23-44-145(137)177(151-91-157-129(85-139(151)167)127-77-111-68-97-28-15-16-29-98(97)69-113(111)81-155(127)179-157)119-58-64-123-131(83-119)161(107-32-26-66-171-93-107)124-65-59-120(84-132(124)162(123)108-33-27-67-172-94-108)178-146-45-24-20-41-138(146)168(3,4)140-86-130-128-78-112-74-109-70-99(47-48-100(109)71-114(112)82-156(128)180-158(130)92-152(140)178)110-72-103-52-53-106-80-154-166(126-61-55-104(73-110)160(103)164(106)126)134-88-142-150(90-148(134)174(154)116-36-13-10-14-37-116)176(144-43-22-18-39-136(144)170(142,7)8)118-57-63-122-102(76-118)50-49-101-75-117(56-62-121(101)122)175-143-42-21-17-38-135(143)169(5,6)141-87-133-147(89-149(141)175)173(115-34-11-9-12-35-115)153-79-105-51-46-95-30-25-31-96-54-60-125(165(133)153)163(105)159(95)96/h9-94H,1-8H3
• InChIKey: RUAOQZJPPXXJJC-UHFFFAOYSA-N
• XLogP: 46.93
• TPSA: 74.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2296.80
LogP ≤ 5	46.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene?

The IUPAC name of 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene (CID 139459474) is 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene.

What is the SMILES notation for 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene?

The canonical SMILES for 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene is CC1(C)c2ccccc2N(c2ccc3c(-c4cccnc4)c4cc(N5c6ccccc6C(C)(C)c6cc7c(cc65)oc5cc6cc8ccc(-c9cc%10ccc%11cc%12c(c%13ccc(c9)c%10c%11%13)c9cc%10c(cc9n%12-c9ccccc9)N(c9ccc%11c(ccc%12cc(N%13c%14ccccc%14C(C)(C)c%14cc%15c%16c%17ccc%18cccc%19ccc(cc%16n(-c%16ccccc%16)c%15cc%14%13)c%17c%19%18)ccc%12%11)c9)c9ccccc9C%10(C)C)cc8cc6cc57)ccc4c(-c4cccnc4)c3c2)c2cc3oc4cc5cc6ccccc6cc5cc4c3cc21.

What is the InChIKey of 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene?

The InChIKey is RUAOQZJPPXXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C170H110N8O2/c1-167(2)137-40-19-23-44-145(137)177(151-91-157-129(85-139(151)167)127-77-111-68-97-28-15-16-29-98(97)69-113(111)81-155(127)179-157)119-58-64-123-131(83-119)161(107-32-26-66-171-93-107)124-65-59-120(84-132(124)162(123)108-33-27-67-172-94-108)178-146-45-24-20-41-138(146)168(3,4)140-86-130-128-78-112-74-109-70-99(47-48-100(109)71-114(112)82-156(128)180-158(130)92-152(140)178)110-72-103-52-53-106-80-154-166(126-61-55-104(73-110)160(103)164(106)126)134-88-142-150(90-148(134)174(154)116-36-13-10-14-37-116)176(144-43-22-18-39-136(144)170(142,7)8)118-57-63-122-102(76-118)50-49-101-75-117(56-62-121(101)122)175-143-42-21-17-38-135(143)169(5,6)141-87-133-147(89-149(141)175)173(115-34-11-9-12-35-115)153-79-105-51-46-95-30-25-31-96-54-60-125(165(133)153)163(105)159(95)96/h9-94H,1-8H3.

What are the key properties of 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene?

12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene has a molecular weight of 2296.80 g/mol, XLogP of 46.93, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-24-[13-[7-(6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23(31),24,26,28-tetradecaen-13-yl)phenanthren-2-yl]-6,6-dimethyl-17-phenyl-13,17-diazaoctacyclo[21.6.2.02,18.03,16.05,14.07,12.020,30.027,31]hentriaconta-1(30),2(18),3,5(14),7,9,11,15,19,21,23,25,27(31),28-tetradecaen-25-yl]-5,5-dimethyl-16-oxa-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(17),2,4(13),6,8,10,14,18,20,22,24,26,28-tridecaene is sourced from PubChem (CID 139459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).