6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene

C114H70N8S — CID 135254959

About 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene

6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene (PubChem CID 135254959) has the molecular formula C114H70N8S and a molecular weight of 1583.94 g/mol. Its IUPAC name is 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
• PubChem CID: 135254959
• Molecular Formula: C114H70N8S
• Molecular Weight: 1583.94 g/mol
• Exact Mass: 1582.54
• IUPAC Name: 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
• SMILES: CC1(C)c2cccc3c4cc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)cc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6c5c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc8c(c7)sc7c9ccccc9c9c(c%10ccccc%10n9-c9nc(-c%10ccccc%10)c%10ccccc%10n9)c87)cc6)n5)c4c4cccc1c4c23
• InChI: InChI=1S/C114H70N8S/c1-114(2)92-49-27-47-80-88-63-77(75-38-26-37-74(62-75)73-36-25-35-72(61-73)67-29-7-3-8-30-67)64-89(99(88)87-48-28-50-93(114)102(87)101(80)92)90-66-91-79-41-18-22-52-95(79)120(78-39-13-6-14-40-78)107(91)108-100(90)84-45-19-23-53-96(84)122(108)113-118-110(70-33-11-5-12-34-70)117-111(119-113)71-57-55-68(56-58-71)76-59-60-86-98(65-76)123-109-82-43-16-15-42-81(82)106-103(104(86)109)85-46-20-24-54-97(85)121(106)112-115-94-51-21-17-44-83(94)105(116-112)69-31-9-4-10-32-69/h3-66H,1-2H3
• InChIKey: HCISWGOHMFOJPH-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 79.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.94
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The IUPAC name of 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene (CID 135254959) is 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The canonical SMILES for 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene is CC1(C)c2cccc3c4cc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)cc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6c5c5ccccc5n6-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc8c(c7)sc7c9ccccc9c9c(c%10ccccc%10n9-c9nc(-c%10ccccc%10)c%10ccccc%10n9)c87)cc6)n5)c4c4cccc1c4c23.

What is the InChIKey of 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The InChIKey is HCISWGOHMFOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H70N8S/c1-114(2)92-49-27-47-80-88-63-77(75-38-26-37-74(62-75)73-36-25-35-72(61-73)67-29-7-3-8-30-67)64-89(99(88)87-48-28-50-93(114)102(87)101(80)92)90-66-91-79-41-18-22-52-95(79)120(78-39-13-6-14-40-78)107(91)108-100(90)84-45-19-23-53-96(84)122(108)113-118-110(70-33-11-5-12-34-70)117-111(119-113)71-57-55-68(56-58-71)76-59-60-86-98(65-76)123-109-82-43-16-15-42-81(82)106-103(104(86)109)85-46-20-24-54-97(85)121(106)112-115-94-51-21-17-44-83(94)105(116-112)69-31-9-4-10-32-69/h3-66H,1-2H3.

What are the key properties of 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene has a molecular weight of 1583.94 g/mol, XLogP of 30.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[5-[19,19-dimethyl-9-[3-(3-phenylphenyl)phenyl]-7-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-11-phenylindolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 135254959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).