9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole

C47H29NS — CID 146578711

IUPAC9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1
InChIInChI=1S/C47H29NS/c1-2-14-30(15-3-1)48-41-25-13-12-20-35(41)36-27-26-29(28-42(36)48)43-44-37-21-8-4-16-31(37)33-18-6-10-23-39(33)46(44)49-47-40-24-11-7-19-34(40)32-17-5-9-22-38(32)45(43)47/h1-28,43H
InChIKeySGRGOBRQQNHOMS-UHFFFAOYSA-N
MW639.82 g/mol
LogP13.04
Rot. Bonds2

About 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole

9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole (PubChem CID 146578711) has the molecular formula C47H29NS and a molecular weight of 639.82 g/mol. Its IUPAC name is 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole
PubChem CID146578711
Molecular FormulaC47H29NS
Molecular Weight639.82 g/mol
Exact Mass639.20
IUPAC Name9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1
InChIInChI=1S/C47H29NS/c1-2-14-30(15-3-1)48-41-25-13-12-20-35(41)36-27-26-29(28-42(36)48)43-44-37-21-8-4-16-31(37)33-18-6-10-23-39(33)46(44)49-47-40-24-11-7-19-34(40)32-17-5-9-22-38(32)45(43)47/h1-28,43H
InChIKeySGRGOBRQQNHOMS-UHFFFAOYSA-N
XLogP13.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole with MolForge

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Related Compounds

2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
17-[4-(4-phenylnaphthalen-1-yl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578653
2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
2-[4-(14H-phenanthro[9,10-b]chromen-14-yl)phenyl]-9-phenylcarbazole
CID 146578203
2-methyl-9-phenylcarbazole
CID 59552741
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121274440
5,11-diphenyl-2-triphenylen-2-ylindolo[3,2-b]carbazole
CID 90441162
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
2-[4-(12H-benzo[a]thioxanthen-12-yl)phenyl]-9-phenylcarbazole
CID 146578996
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578085

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole?
The IUPAC name of 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole (CID 146578711) is 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole?
The canonical SMILES for 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole is c1ccc(-n2c3ccccc3c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc32)cc1.
What is the InChIKey of 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole?
The InChIKey is SGRGOBRQQNHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29NS/c1-2-14-30(15-3-1)48-41-25-13-12-20-35(41)36-27-26-29(28-42(36)48)43-44-37-21-8-4-16-31(37)33-18-6-10-23-39(33)46(44)49-47-40-24-11-7-19-34(40)32-17-5-9-22-38(32)45(43)47/h1-28,43H.
What are the key properties of 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole?
9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole has a molecular weight of 639.82 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)carbazole is sourced from PubChem (CID 146578711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).