9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole

C48H33NS2 — CID 118860972

IUPAC9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole
SMILESC1=C(c2ccccc2)CCC2=C1c1c(cccc1-c1ccc3c4ccccc4n(-c4ccccc4)c3c1)Sc1ccccc1-c1ccccc1S2
InChIInChI=1S/C48H33NS2/c1-3-14-32(15-4-1)33-27-29-46-41(30-33)48-36(21-13-25-47(48)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)34-26-28-38-37-18-7-10-22-42(37)49(43(38)31-34)35-16-5-2-6-17-35/h1-26,28,30-31H,27,29H2
InChIKeyMXBZDJJHNBTDOT-UHFFFAOYSA-N
MW687.93 g/mol
LogP13.96
Rot. Bonds3

About 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole

9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole (PubChem CID 118860972) has the molecular formula C48H33NS2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole
PubChem CID118860972
Molecular FormulaC48H33NS2
Molecular Weight687.93 g/mol
Exact Mass687.21
IUPAC Name9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole
SMILESC1=C(c2ccccc2)CCC2=C1c1c(cccc1-c1ccc3c4ccccc4n(-c4ccccc4)c3c1)Sc1ccccc1-c1ccccc1S2
InChIInChI=1S/C48H33NS2/c1-3-14-32(15-4-1)33-27-29-46-41(30-33)48-36(21-13-25-47(48)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)34-26-28-38-37-18-7-10-22-42(37)49(43(38)31-34)35-16-5-2-6-17-35/h1-26,28,30-31H,27,29H2
InChIKeyMXBZDJJHNBTDOT-UHFFFAOYSA-N
XLogP13.96
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 ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-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
5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole
CID 170040528
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
2-[2-(9-phenylcarbazol-2-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 162495147
2-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404973
2-[9-(3-phenylphenyl)carbazol-2-yl]-9-[3-(2-phenylphenyl)phenyl]carbazole
CID 165386034
2-(2-phenylphenyl)-9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 170072989
5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039205
9-phenyl-3-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 146414179
3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole
CID 155333594
2-phenyl-9-[2-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]carbazole
CID 166037119
5-phenyl-8-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039208

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole?
The IUPAC name of 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole (CID 118860972) is 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole?
The canonical SMILES for 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole is C1=C(c2ccccc2)CCC2=C1c1c(cccc1-c1ccc3c4ccccc4n(-c4ccccc4)c3c1)Sc1ccccc1-c1ccccc1S2.
What is the InChIKey of 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole?
The InChIKey is MXBZDJJHNBTDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NS2/c1-3-14-32(15-4-1)33-27-29-46-41(30-33)48-36(21-13-25-47(48)51-45-24-12-9-20-40(45)39-19-8-11-23-44(39)50-46)34-26-28-38-37-18-7-10-22-42(37)49(43(38)31-34)35-16-5-2-6-17-35/h1-26,28,30-31H,27,29H2.
What are the key properties of 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole?
9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole has a molecular weight of 687.93 g/mol, XLogP of 13.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole is sourced from PubChem (CID 118860972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).