9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole

C48H33NS2 — CID 118860681

IUPAC9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole
SMILESC1=CC2Sc3cccc(-c4ccccc4)c3-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3Sc3ccccc3C2C=C1
InChIInChI=1S/C48H33NS2/c1-3-14-32(15-4-1)36-21-13-25-46-48(36)41-29-27-34(31-47(41)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)33-26-28-38-37-18-7-10-22-42(37)49(43(38)30-33)35-16-5-2-6-17-35/h1-31,39,44H
InChIKeyRXKWLQHFRJHKAB-UHFFFAOYSA-N
MW687.93 g/mol
LogP13.62
Rot. Bonds3

About 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole

9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole (PubChem CID 118860681) has the molecular formula C48H33NS2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole
PubChem CID118860681
Molecular FormulaC48H33NS2
Molecular Weight687.93 g/mol
Exact Mass687.21
IUPAC Name9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole
SMILESC1=CC2Sc3cccc(-c4ccccc4)c3-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3Sc3ccccc3C2C=C1
InChIInChI=1S/C48H33NS2/c1-3-14-32(15-4-1)36-21-13-25-46-48(36)41-29-27-34(31-47(41)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)33-26-28-38-37-18-7-10-22-42(37)49(43(38)30-33)35-16-5-2-6-17-35/h1-31,39,44H
InChIKeyRXKWLQHFRJHKAB-UHFFFAOYSA-N
XLogP13.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole with MolForge

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Related Compounds

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-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine
CID 168814728
2-[9-(3-phenylphenyl)carbazol-2-yl]-9-[3-(2-phenylphenyl)phenyl]carbazole
CID 165386034
2-[2-(9-phenylcarbazol-2-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 162495147
9-phenyl-2-(13-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-4-yl)carbazole
CID 118700613
2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
CID 146532112
2-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404973
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663
2-(9-phenylcarbazol-2-yl)-9-[2-(2-phenylphenyl)phenyl]carbazole
CID 142315018
5-(5a,9a-dihydrodibenzothiophen-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 123711389

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole?
The IUPAC name of 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole (CID 118860681) is 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole?
The canonical SMILES for 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole is C1=CC2Sc3cccc(-c4ccccc4)c3-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3Sc3ccccc3C2C=C1.
What is the InChIKey of 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole?
The InChIKey is RXKWLQHFRJHKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NS2/c1-3-14-32(15-4-1)36-21-13-25-46-48(36)41-29-27-34(31-47(41)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)33-26-28-38-37-18-7-10-22-42(37)49(43(38)30-33)35-16-5-2-6-17-35/h1-31,39,44H.
What are the key properties of 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole?
9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole has a molecular weight of 687.93 g/mol, XLogP of 13.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole is sourced from PubChem (CID 118860681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).