9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole

C50H45NO2S — CID 139335362

IUPAC9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(S(=O)(=O)c4ccccc4)cc2)cc1C3
InChIInChI=1S/C50H45NO2S/c1-49(2,3)40-17-22-47-45(30-40)46-31-41(50(4,5)6)18-23-48(46)51(47)42-19-14-35-26-37-27-36-24-33(12-13-34(36)25-38(37)28-39(35)29-42)32-15-20-44(21-16-32)54(52,53)43-10-8-7-9-11-43/h7-24,26,28-31H,25,27H2,1-6H3
InChIKeyKTZQJFQFFBVHKR-UHFFFAOYSA-N
MW723.98 g/mol
LogP12.53
Rot. Bonds4

About 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole

9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole (PubChem CID 139335362) has the molecular formula C50H45NO2S and a molecular weight of 723.98 g/mol. Its IUPAC name is 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole
PubChem CID139335362
Molecular FormulaC50H45NO2S
Molecular Weight723.98 g/mol
Exact Mass723.32
IUPAC Name9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(S(=O)(=O)c4ccccc4)cc2)cc1C3
InChIInChI=1S/C50H45NO2S/c1-49(2,3)40-17-22-47-45(30-40)46-31-41(50(4,5)6)18-23-48(46)51(47)42-19-14-35-26-37-27-36-24-33(12-13-34(36)25-38(37)28-39(35)29-42)32-15-20-44(21-16-32)54(52,53)43-10-8-7-9-11-43/h7-24,26,28-31H,25,27H2,1-6H3
InChIKeyKTZQJFQFFBVHKR-UHFFFAOYSA-N
XLogP12.53
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.98
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[8-[4-(benzenesulfonyl)phenyl]-5,12-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole;9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole;9-[8-(2,6-diphenylpyrimidin-4-yl)-5,12-dihydrotetracen-2-yl]-3,6-diphenylcarbazole;9-[8-(2,6-diphenylpyrimidin-4-yl)-6,11-dihydrotetracen-2-yl]-3,6-diphenylcarbazole
CID 159834519
3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazole;9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 159940883
3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
CID 118033417
9-[7-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]naphthalen-2-yl]-3,6-bis(4-tert-butylphenyl)carbazole
CID 138479348
9-[8-(2,6-diphenylpyrimidin-4-yl)-5,12-dihydrotetracen-2-yl]-3,6-diphenylcarbazole
CID 139335220
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfonylphenyl]-N-(4-tert-butylphenyl)aniline;3-carbazol-9-yl-9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole;3-phenyl-9-[4-[4-(3-phenylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole
CID 158938394
9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,11-dihydrotetracen-2-yl]carbazole
CID 139329534
8-[4-(benzenesulfonyl)phenyl]-N,N-diphenyl-5,12-dihydrotetracen-2-amine
CID 139335363
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
3-[4-(benzenesulfonyl)phenyl]-9-phenylcarbazole
CID 165401549
9-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,12-dihydrotetracen-2-yl]carbazole
CID 139335327
3,6-ditert-butyl-9-(9H-fluoren-2-yl)carbazole
CID 158328553

Frequently Asked Questions

What is the IUPAC name of 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole (CID 139335362) is 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(S(=O)(=O)c4ccccc4)cc2)cc1C3.
What is the InChIKey of 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole?
The InChIKey is KTZQJFQFFBVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NO2S/c1-49(2,3)40-17-22-47-45(30-40)46-31-41(50(4,5)6)18-23-48(46)51(47)42-19-14-35-26-37-27-36-24-33(12-13-34(36)25-38(37)28-39(35)29-42)32-15-20-44(21-16-32)54(52,53)43-10-8-7-9-11-43/h7-24,26,28-31H,25,27H2,1-6H3.
What are the key properties of 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole?
9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole has a molecular weight of 723.98 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 139335362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).