14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline

C132H83N3O3S2 — CID 157405214

About 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline

14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline (PubChem CID 157405214) has the molecular formula C132H83N3O3S2 and a molecular weight of 1823.27 g/mol. Its IUPAC name is 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline.

Molecular Properties

• Compound Name: 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline
• PubChem CID: 157405214
• Molecular Formula: C132H83N3O3S2
• Molecular Weight: 1823.27 g/mol
• Exact Mass: 1821.59
• IUPAC Name: 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c(-c4csc5ccccc45)c4ccc5c6ccccc6oc5c4c4ccccc34)cc21.c1ccc(-n2c3ccccc3c3cc(-c4c(-c5csc6ccccc56)c5ccc6c7ccccc7oc6c5c5ccccc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3c(-c4ccncc4)c4ccccc4c4c3ccc3c5ccccc5oc34)cc2)cc1
• InChI: InChI=1S/C46H27NOS.C43H28N2O.C43H28OS/c1-2-12-29(13-3-1)47-39-19-9-6-14-30(39)37-26-28(22-25-40(37)47)43-33-17-4-5-18-34(33)45-36(44(43)38-27-49-42-21-11-8-16-32(38)42)24-23-35-31-15-7-10-20-41(31)48-46(35)45;1-3-11-31(12-4-1)45(32-13-5-2-6-14-32)33-21-19-29(20-22-33)41-38-24-23-37-34-15-9-10-18-39(34)46-43(37)42(38)36-17-8-7-16-35(36)40(41)30-25-27-44-28-26-30;1-43(2)35-16-8-5-11-26(35)27-20-19-25(23-36(27)43)39-30-14-3-4-15-31(30)41-33(40(39)34-24-45-38-18-10-7-13-29(34)38)22-21-32-28-12-6-9-17-37(28)44-42(32)41/h1-27H;1-28H;3-24H,1-2H3
• InChIKey: BNQGUDNECCFUJO-UHFFFAOYSA-N
• XLogP: 38.38
• TPSA: 60.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1823.27
LogP ≤ 5	38.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline?

The IUPAC name of 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline (CID 157405214) is 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline.

What is the SMILES notation for 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline?

The canonical SMILES for 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline is CC1(C)c2ccccc2-c2ccc(-c3c(-c4csc5ccccc45)c4ccc5c6ccccc6oc5c4c4ccccc34)cc21.c1ccc(-n2c3ccccc3c3cc(-c4c(-c5csc6ccccc56)c5ccc6c7ccccc7oc6c5c5ccccc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3c(-c4ccncc4)c4ccccc4c4c3ccc3c5ccccc5oc34)cc2)cc1.

What is the InChIKey of 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline?

The InChIKey is BNQGUDNECCFUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NOS.C43H28N2O.C43H28OS/c1-2-12-29(13-3-1)47-39-19-9-6-14-30(39)37-26-28(22-25-40(37)47)43-33-17-4-5-18-34(33)45-36(44(43)38-27-49-42-21-11-8-16-32(38)42)24-23-35-31-15-7-10-20-41(31)48-46(35)45;1-3-11-31(12-4-1)45(32-13-5-2-6-14-32)33-21-19-29(20-22-33)41-38-24-23-37-34-15-9-10-18-39(34)46-43(37)42(38)36-17-8-7-16-35(36)40(41)30-25-27-44-28-26-30;1-43(2)35-16-8-5-11-26(35)27-20-19-25(23-36(27)43)39-30-14-3-4-15-31(30)41-33(40(39)34-24-45-38-18-10-7-13-29(34)38)22-21-32-28-12-6-9-17-37(28)44-42(32)41/h1-27H;1-28H;3-24H,1-2H3.

What are the key properties of 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline?

14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline has a molecular weight of 1823.27 g/mol, XLogP of 38.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-benzothiophen-3-yl)-15-(9,9-dimethylfluoren-2-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-[14-(1-benzothiophen-3-yl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl]-9-phenylcarbazole;N,N-diphenyl-4-(15-pyridin-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)aniline is sourced from PubChem (CID 157405214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).