17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

C98H62N4O2 — CID 139459662

IUPAC17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
SMILESCC(C)c1cc2ccc3c(-n4c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc54)c98)c%11%10)c(C(C)C)cc4ccc(c1-n1c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc51)c98)c%11%10)c2c43
InChIInChI=1S/C98H62N4O2/c1-53(2)71-45-57-41-44-70-92-58(46-72(54(3)4)98(70)102-78-38-12-14-40-86(78)104-88-50-76-80(52-82(88)102)100(60-27-9-6-10-28-60)84-48-74-66-32-18-24-56-22-16-30-62(90(56)66)64-34-20-36-68(94(64)74)96(76)84)42-43-69(91(57)92)97(71)101-77-37-11-13-39-85(77)103-87-49-75-79(51-81(87)101)99(59-25-7-5-8-26-59)83-47-73-65-31-17-23-55-21-15-29-61(89(55)65)63-33-19-35-67(93(63)73)95(75)83/h5-54H,1-4H3
InChIKeyDXCSTBGQQWYZDC-UHFFFAOYSA-N
MW1327.60 g/mol
LogP27.63
Rot. Bonds6

About 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (PubChem CID 139459662) has the molecular formula C98H62N4O2 and a molecular weight of 1327.60 g/mol. Its IUPAC name is 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.

Molecular Properties

Compound Name17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
PubChem CID139459662
Molecular FormulaC98H62N4O2
Molecular Weight1327.60 g/mol
Exact Mass1326.49
IUPAC Name17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
SMILESCC(C)c1cc2ccc3c(-n4c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc54)c98)c%11%10)c(C(C)C)cc4ccc(c1-n1c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc51)c98)c%11%10)c2c43
InChIInChI=1S/C98H62N4O2/c1-53(2)71-45-57-41-44-70-92-58(46-72(54(3)4)98(70)102-78-38-12-14-40-86(78)104-88-50-76-80(52-82(88)102)100(60-27-9-6-10-28-60)84-48-74-66-32-18-24-56-22-16-30-62(90(56)66)64-34-20-36-68(94(64)74)96(76)84)42-43-69(91(57)92)97(71)101-77-37-11-13-39-85(77)103-87-49-75-79(51-81(87)101)99(59-25-7-5-8-26-59)83-47-73-65-31-17-23-55-21-15-29-61(89(55)65)63-33-19-35-67(93(63)73)95(75)83/h5-54H,1-4H3
InChIKeyDXCSTBGQQWYZDC-UHFFFAOYSA-N
XLogP27.63
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.60
LogP ≤ 527.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene with MolForge

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Related Compounds

13-(6-phenoxazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
CID 146213246
4,22-diphenyl-4,22-diazahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1(21),2,5,7,9,11,13,15(20),16,18-decaene
CID 90249088
30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603537
6-dibenzofuran-4-yl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 145347631
5,30-diphenyl-5,30-diazaoctacyclo[16.14.1.12,13.04,12.06,11.023,31.024,29.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20,22,24,26,28,31-hexadecaene
CID 118603673
9-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361343
2-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 155008129
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
22-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621754
9-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361345
11-(4-naphthalen-2-ylphenyl)-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118546092
3-dibenzofuran-1-yl-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465438

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The IUPAC name of 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (CID 139459662) is 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.
What is the SMILES notation for 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The canonical SMILES for 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is CC(C)c1cc2ccc3c(-n4c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc54)c98)c%11%10)c(C(C)C)cc4ccc(c1-n1c5ccccc5oc5cc6c7c8cccc9c%10cccc%11cccc(c(cc7n(-c7ccccc7)c6cc51)c98)c%11%10)c2c43.
What is the InChIKey of 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The InChIKey is DXCSTBGQQWYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H62N4O2/c1-53(2)71-45-57-41-44-70-92-58(46-72(54(3)4)98(70)102-78-38-12-14-40-86(78)104-88-50-76-80(52-82(88)102)100(60-27-9-6-10-28-60)84-48-74-66-32-18-24-56-22-16-30-62(90(56)66)64-34-20-36-68(94(64)74)96(76)84)42-43-69(91(57)92)97(71)101-77-37-11-13-39-85(77)103-87-49-75-79(51-81(87)101)99(59-25-7-5-8-26-59)83-47-73-65-31-17-23-55-21-15-29-61(89(55)65)63-33-19-35-67(93(63)73)95(75)83/h5-54H,1-4H3.
What are the key properties of 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene has a molecular weight of 1327.60 g/mol, XLogP of 27.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-13-[6-(17-phenyl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)-2,7-di(propan-2-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is sourced from PubChem (CID 139459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).