15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C125H75N9O3 — CID 139539191

About 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 139539191) has the molecular formula C125H75N9O3 and a molecular weight of 1751.03 g/mol. Its IUPAC name is 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 139539191
• Molecular Formula: C125H75N9O3
• Molecular Weight: 1751.03 g/mol
• Exact Mass: 1749.60
• IUPAC Name: 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: CC1(C)c2cc3c(cc2-c2c1ccc1c2ccc2ccc(-c4cc5c6c(nc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7c-9c8ccccc8c8ccccc78)nc6c4)-c4ccccc4O5)cc21)c1ccccc1n3-c1nc2c3c(cc(CC4(C)c5ccccc5-c5c4ccc4c5ccc5c4c4ccccc4n5-c4nc5c6c(cccc6n4)Oc4ccccc4-5)cc3n1)Oc1ccccc1-2
• InChI: InChI=1S/C125H75N9O3/c1-123(2)90-52-49-71-75(48-47-66-45-46-67(57-84(66)71)68-58-96-115-108(59-68)137-105-43-23-16-35-83(105)119(115)131-122(128-96)134-98-39-19-12-28-73(98)86-61-88-93(63-102(86)134)124(3,4)116-78-30-9-7-26-70(78)69-25-6-8-29-74(69)112(88)116)110(90)87-60-85-72-27-11-18-38-97(72)133(101(85)62-92(87)123)121-127-95-55-65(56-107-114(95)118(130-121)82-34-15-22-42-104(82)136-107)64-125(5)89-36-17-10-31-79(89)109-76-51-54-100-111(77(76)50-53-91(109)125)80-32-13-20-40-99(80)132(100)120-126-94-37-24-44-106-113(94)117(129-120)81-33-14-21-41-103(81)135-106/h6-63H,64H2,1-5H3
• InChIKey: GCTJMXKZZFVDRV-UHFFFAOYSA-N
• XLogP: 31.70
• TPSA: 119.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.03
LogP ≤ 5	31.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 139539191) is 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CC1(C)c2cc3c(cc2-c2c1ccc1c2ccc2ccc(-c4cc5c6c(nc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7c-9c8ccccc8c8ccccc78)nc6c4)-c4ccccc4O5)cc21)c1ccccc1n3-c1nc2c3c(cc(CC4(C)c5ccccc5-c5c4ccc4c5ccc5c4c4ccccc4n5-c4nc5c6c(cccc6n4)Oc4ccccc4-5)cc3n1)Oc1ccccc1-2.

What is the InChIKey of 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is GCTJMXKZZFVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H75N9O3/c1-123(2)90-52-49-71-75(48-47-66-45-46-67(57-84(66)71)68-58-96-115-108(59-68)137-105-43-23-16-35-83(105)119(115)131-122(128-96)134-98-39-19-12-28-73(98)86-61-88-93(63-102(86)134)124(3,4)116-78-30-9-7-26-70(78)69-25-6-8-29-74(69)112(88)116)110(90)87-60-85-72-27-11-18-38-97(72)133(101(85)62-92(87)123)121-127-95-55-65(56-107-114(95)118(130-121)82-34-15-22-42-104(82)136-107)64-125(5)89-36-17-10-31-79(89)109-76-51-54-100-111(77(76)50-53-91(109)125)80-32-13-20-40-99(80)132(100)120-126-94-37-24-44-106-113(94)117(129-120)81-33-14-21-41-103(81)135-106/h6-63H,64H2,1-5H3.

What are the key properties of 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 1751.03 g/mol, XLogP of 31.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(15,15-dimethyl-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaen-11-yl)-11-[15,15-dimethyl-11-[11-[[21-methyl-9-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-21-yl]methyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.019,28.020,25]octacosa-1(16),2(14),3,5,7,9,12,17,19(28),20(25),21,23,26-tridecaen-22-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 139539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).