16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene

C₁₂₄H₇₁N₅S₂ — CID 156514707

About 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene

16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 156514707) has the molecular formula C₁₂₄H₇₁N₅S₂ and a molecular weight of 1695.10 g/mol. Its IUPAC name is 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
• PubChem CID: 156514707
• Molecular Formula: C₁₂₄H₇₁N₅S₂
• Molecular Weight: 1695.10 g/mol
• Exact Mass: 1693.52
• IUPAC Name: 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5ccc(-c6ccc(-c7cc8c9cc%10ccccc%10cc9sc8c8nc9cc%10cc%11ccccc%11cc%10cc9n78)cc6)c6cc(-c7ccc8cc9cc%10c(cc9cc8c7)nc7c8sc9cc%11ccccc%11cc9c8cc(-c8ccc(-c9cc%11cccnc%11c%11ccccc9%11)cc8)n%107)ccc56)cc4)cccc32)cc1
• InChI: InChI=1S/C124H71N5S2/c1-3-26-93(27-4-1)124(94-28-5-2-6-29-94)108-34-16-15-32-101(108)118-97(33-17-35-109(118)124)74-38-36-72(37-39-74)95-52-53-96(73-40-44-76(45-41-73)112-70-106-104-61-80-21-9-11-23-82(80)68-116(104)130-120(106)122-126-110-64-89-55-78-19-7-8-20-79(78)56-91(89)66-114(110)128(112)122)103-60-86(50-51-99(95)103)84-48-49-85-58-92-67-115-111(65-90(92)59-88(85)57-84)127-123-121-107(105-62-81-22-10-12-24-83(81)69-117(105)131-121)71-113(129(115)123)77-46-42-75(43-47-77)102-63-87-25-18-54-125-119(87)100-31-14-13-30-98(100)102/h1-71H
• InChIKey: FRAAFCQHUGJPSG-UHFFFAOYSA-N
• XLogP: 33.83
• TPSA: 47.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1695.10
LogP ≤ 5	33.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The IUPAC name of 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene (CID 156514707) is 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene.

What is the SMILES notation for 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The canonical SMILES for 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5ccc(-c6ccc(-c7cc8c9cc%10ccccc%10cc9sc8c8nc9cc%10cc%11ccccc%11cc%10cc9n78)cc6)c6cc(-c7ccc8cc9cc%10c(cc9cc8c7)nc7c8sc9cc%11ccccc%11cc9c8cc(-c8ccc(-c9cc%11cccnc%11c%11ccccc9%11)cc8)n%107)ccc56)cc4)cccc32)cc1.

What is the InChIKey of 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The InChIKey is FRAAFCQHUGJPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H71N5S2/c1-3-26-93(27-4-1)124(94-28-5-2-6-29-94)108-34-16-15-32-101(108)118-97(33-17-35-109(118)124)74-38-36-72(37-39-74)95-52-53-96(73-40-44-76(45-41-73)112-70-106-104-61-80-21-9-11-23-82(80)68-116(104)130-120(106)122-126-110-64-89-55-78-19-7-8-20-79(78)56-91(89)66-114(110)128(112)122)103-60-86(50-51-99(95)103)84-48-49-85-58-92-67-115-111(65-90(92)59-88(85)57-84)127-123-121-107(105-62-81-22-10-12-24-83(81)69-117(105)131-121)71-113(129(115)123)77-46-42-75(43-47-77)102-63-87-25-18-54-125-119(87)100-31-14-13-30-98(100)102/h1-71H.

What are the key properties of 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene has a molecular weight of 1695.10 g/mol, XLogP of 33.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 156514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156514707 — identifiers, structure, computed properties (public domain)

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