9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole

C53H35NS — CID 170348629

IUPAC9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)Sc2cccc4c5c(cc-3c24)CC[C@@H](c2ccc3ccccc3c2)c2ccccc2-5)cc1
InChIInChI=1S/C53H35NS/c1-2-11-33(12-3-1)36-24-28-49-46(30-36)42-16-8-9-19-48(42)54(49)39-25-27-43-47-31-38-23-26-40(37-22-21-34-13-4-5-14-35(34)29-37)41-15-6-7-17-44(41)52(38)45-18-10-20-50(53(45)47)55-51(43)32-39/h1-22,24-25,27-32,40H,23,26H2/t40-/m0/s1
InChIKeyOKIZLNJTEIUZNR-FAIXQHPJSA-N
MW717.94 g/mol
LogP14.63
Rot. Bonds3

About 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole

9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole (PubChem CID 170348629) has the molecular formula C53H35NS and a molecular weight of 717.94 g/mol. Its IUPAC name is 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole.

Molecular Properties

Compound Name9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole
PubChem CID170348629
Molecular FormulaC53H35NS
Molecular Weight717.94 g/mol
Exact Mass717.25
IUPAC Name9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)Sc2cccc4c5c(cc-3c24)CC[C@@H](c2ccc3ccccc3c2)c2ccccc2-5)cc1
InChIInChI=1S/C53H35NS/c1-2-11-33(12-3-1)36-24-28-49-46(30-36)42-16-8-9-19-48(42)54(49)39-25-27-43-47-31-38-23-26-40(37-22-21-34-13-4-5-14-35(34)29-37)41-15-6-7-17-44(41)52(38)45-18-10-20-50(53(45)47)55-51(43)32-39/h1-22,24-25,27-32,40H,23,26H2/t40-/m0/s1
InChIKeyOKIZLNJTEIUZNR-FAIXQHPJSA-N
XLogP14.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.94
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole with MolForge

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Related Compounds

9-phenyl-3-[9-(3-phenylphenyl)-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-17-yl]carbazole
CID 170348414
3-(9-naphthalen-1-yl-20-thiahexacyclo[11.11.1.02,11.03,8.014,19.021,25]pentacosa-1,3,5,7,11,13(25),14(19),15,17,21,23-undecaen-17-yl)-9-phenylcarbazole
CID 170348369
21-naphthalen-2-yl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 170448474
9-naphthalen-2-yl-3-[10-(4-phenylphenyl)-9,10-dihydrophenanthren-3-yl]carbazole
CID 170195475
9-naphthalen-2-yl-3-[10-(3-phenylphenyl)-9,10-dihydrophenanthren-3-yl]carbazole
CID 170195500
21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 167137882
9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
CID 131969711
3-[3-[2-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-9-phenylcarbazole
CID 126764145
3-[9-(3,5-diphenylphenyl)-9H-fluoren-3-yl]-9-naphthalen-2-yl-9H-fluorene;3-(9-naphthalen-2-yl-9H-fluoren-3-yl)-9-(3-phenylphenyl)carbazole
CID 161333378
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-[3-(2-phenylphenyl)phenyl]carbazole;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole
CID 165109371
9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole
CID 118860605
9-phenyl-19-[9-(4-phenylphenyl)carbazol-3-yl]-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaene
CID 154646478

Frequently Asked Questions

What is the IUPAC name of 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole?
The IUPAC name of 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole (CID 170348629) is 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole.
What is the SMILES notation for 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole?
The canonical SMILES for 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)Sc2cccc4c5c(cc-3c24)CC[C@@H](c2ccc3ccccc3c2)c2ccccc2-5)cc1.
What is the InChIKey of 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole?
The InChIKey is OKIZLNJTEIUZNR-FAIXQHPJSA-N. The full InChI is InChI=1S/C53H35NS/c1-2-11-33(12-3-1)36-24-28-49-46(30-36)42-16-8-9-19-48(42)54(49)39-25-27-43-47-31-38-23-26-40(37-22-21-34-13-4-5-14-35(34)29-37)41-15-6-7-17-44(41)52(38)45-18-10-20-50(53(45)47)55-51(43)32-39/h1-22,24-25,27-32,40H,23,26H2/t40-/m0/s1.
What are the key properties of 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole?
9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole has a molecular weight of 717.94 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(9S)-9-naphthalen-2-yl-21-thiahexacyclo[12.11.1.02,12.03,8.015,20.022,26]hexacosa-1,3,5,7,12,14(26),15(20),16,18,22,24-undecaen-18-yl]-3-phenylcarbazole is sourced from PubChem (CID 170348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).