3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole

C50H31NO3S — CID 126764208

IUPAC3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C50H31NO3S/c52-55(53,38-15-5-2-6-16-38)39-25-27-46-44(31-39)43-29-35(23-26-45(43)51(46)37-13-3-1-4-14-37)32-19-21-34(22-20-32)42-30-36-12-8-10-18-41(36)49-48-40-17-9-7-11-33(40)24-28-47(48)54-50(42)49/h1-31H
InChIKeyKQHABCLESDGKOA-UHFFFAOYSA-N
MW725.87 g/mol
LogP13.16
Rot. Bonds5

About 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole

3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole (PubChem CID 126764208) has the molecular formula C50H31NO3S and a molecular weight of 725.87 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
PubChem CID126764208
Molecular FormulaC50H31NO3S
Molecular Weight725.87 g/mol
Exact Mass725.20
IUPAC Name3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C50H31NO3S/c52-55(53,38-15-5-2-6-16-38)39-25-27-46-44(31-39)43-29-35(23-26-45(43)51(46)37-13-3-1-4-14-37)32-19-21-34(22-20-32)42-30-36-12-8-10-18-41(36)49-48-40-17-9-7-11-33(40)24-28-47(48)54-50(42)49/h1-31H
InChIKeyKQHABCLESDGKOA-UHFFFAOYSA-N
XLogP13.16
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole with MolForge

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Related Compounds

3-[4-(benzenesulfonyl)phenyl]-9-phenylcarbazole
CID 165401549
5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine
CID 122581031
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
N-phenyl-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-10-amine
CID 176795688
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
CID 148903571
6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile
CID 126551243
3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 169060483
16-phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 134223333
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
N-phenanthren-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-8-amine
CID 167278176
9-[4-[4-(benzenesulfonyl)phenyl]phenyl]carbazole
CID 122679743
2-methyl-6-naphtho[2,1-b][1]benzofuran-10-yl-9-phenylcarbazole
CID 145358192

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole (CID 126764208) is 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole is O=S(=O)(c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The InChIKey is KQHABCLESDGKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO3S/c52-55(53,38-15-5-2-6-16-38)39-25-27-46-44(31-39)43-29-35(23-26-45(43)51(46)37-13-3-1-4-14-37)32-19-21-34(22-20-32)42-30-36-12-8-10-18-41(36)49-48-40-17-9-7-11-33(40)24-28-47(48)54-50(42)49/h1-31H.
What are the key properties of 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole has a molecular weight of 725.87 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 126764208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).