N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

C157H101N3O2S2 — CID 158602959

About N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 158602959) has the molecular formula C157H101N3O2S2 and a molecular weight of 2125.69 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
• PubChem CID: 158602959
• Molecular Formula: C157H101N3O2S2
• Molecular Weight: 2125.69 g/mol
• Exact Mass: 2123.73
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4c5ccc5ccc6ccccc6c54)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.c1ccc(C2(c3ccc(N(c4ccc(-c5cccc6c5oc5c6ccc6ccc7ccccc7c65)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)c3ccccc3-c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3sc3c4ccc4ccc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C69H43NOS.C50H33NO.C38H25NS/c1-2-15-48(16-3-1)69(62-25-9-6-18-56(62)57-19-7-10-26-63(57)69)49-35-41-52(42-36-49)70(51-39-32-46(33-40-51)55-22-13-24-61-58-20-8-11-27-64(58)72-68(55)61)50-37-30-45(31-38-50)54-21-12-23-59-60-43-34-47-29-28-44-14-4-5-17-53(44)65(47)67(60)71-66(54)59;1-3-12-34(13-4-1)39-17-9-19-42(32-39)51(43-20-10-18-40(33-43)35-14-5-2-6-15-35)41-29-26-37(27-30-41)45-22-11-23-46-47-31-28-38-25-24-36-16-7-8-21-44(36)48(38)50(47)52-49(45)46;1-3-11-29(12-4-1)39(30-13-5-2-6-14-30)31-23-20-27(21-24-31)33-16-9-17-34-35-25-22-28-19-18-26-10-7-8-15-32(26)36(28)38(35)40-37(33)34/h1-43H;1-33H;1-25H
• InChIKey: HVWFGNJLZCOVEN-UHFFFAOYSA-N
• XLogP: 45.29
• TPSA: 36.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2125.69
LogP ≤ 5	45.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (CID 158602959) is N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4c5ccc5ccc6ccccc6c54)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.c1ccc(C2(c3ccc(N(c4ccc(-c5cccc6c5oc5c6ccc6ccc7ccccc7c65)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)c3ccccc3-c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3sc3c4ccc4ccc5ccccc5c43)cc2)cc1.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The InChIKey is HVWFGNJLZCOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43NOS.C50H33NO.C38H25NS/c1-2-15-48(16-3-1)69(62-25-9-6-18-56(62)57-19-7-10-26-63(57)69)49-35-41-52(42-36-49)70(51-39-32-46(33-40-51)55-22-13-24-61-58-20-8-11-27-64(58)72-68(55)61)50-37-30-45(31-38-50)54-21-12-23-59-60-43-34-47-29-28-44-14-4-5-17-53(44)65(47)67(60)71-66(54)59;1-3-12-34(13-4-1)39-17-9-19-42(32-39)51(43-20-10-18-40(33-43)35-14-5-2-6-15-35)41-29-26-37(27-30-41)45-22-11-23-46-47-31-28-38-25-24-36-16-7-8-21-44(36)48(38)50(47)52-49(45)46;1-3-11-29(12-4-1)39(30-13-5-2-6-14-30)31-23-20-27(21-24-31)33-16-9-17-34-35-25-22-28-19-18-26-10-7-8-15-32(26)36(28)38(35)40-37(33)34/h1-43H;1-33H;1-25H.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 2125.69 g/mol, XLogP of 45.29, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,N-diphenyl-4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 158602959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).