12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one

C36H21N3O2S — CID 163394844

IUPAC12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one
SMILESO=c1c2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c2nc2sc3ccccc3n12
InChIInChI=1S/C36H21N3O2S/c40-35-34-32(37-36-39(35)29-17-9-10-18-30(29)42-36)31(22-11-3-1-4-12-22)33(41-34)23-19-20-28-26(21-23)25-15-7-8-16-27(25)38(28)24-13-5-2-6-14-24/h1-21H
InChIKeyBIGSGDYOQFNGRE-UHFFFAOYSA-N
MW559.65 g/mol
LogP9.09
Rot. Bonds3

About 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one

12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one (PubChem CID 163394844) has the molecular formula C36H21N3O2S and a molecular weight of 559.65 g/mol. Its IUPAC name is 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one.

Molecular Properties

Compound Name12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one
PubChem CID163394844
Molecular FormulaC36H21N3O2S
Molecular Weight559.65 g/mol
Exact Mass559.14
IUPAC Name12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one
SMILESO=c1c2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c2nc2sc3ccccc3n12
InChIInChI=1S/C36H21N3O2S/c40-35-34-32(37-36-39(35)29-17-9-10-18-30(29)42-36)31(22-11-3-1-4-12-22)33(41-34)23-19-20-28-26(21-23)25-15-7-8-16-27(25)38(28)24-13-5-2-6-14-24/h1-21H
InChIKeyBIGSGDYOQFNGRE-UHFFFAOYSA-N
XLogP9.09
TPSA52.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one with MolForge

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Related Compounds

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6-phenyl-7-(9-phenylcarbazol-3-yl)indolo[1,2-a]quinazolin-5-one
CID 163734590
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CID 167453652
4-(2,3-diphenylphenanthro[10,9-b]furan-9-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
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9-phenyl-3-[4-[10-[4-(9-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-phenyl-3-[4-[4-[10-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 158416546
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
CID 156870576
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CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one?
The IUPAC name of 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one (CID 163394844) is 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one.
What is the SMILES notation for 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one?
The canonical SMILES for 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one is O=c1c2oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c2nc2sc3ccccc3n12.
What is the InChIKey of 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one?
The InChIKey is BIGSGDYOQFNGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O2S/c40-35-34-32(37-36-39(35)29-17-9-10-18-30(29)42-36)31(22-11-3-1-4-12-22)33(41-34)23-19-20-28-26(21-23)25-15-7-8-16-27(25)38(28)24-13-5-2-6-14-24/h1-21H.
What are the key properties of 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one?
12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one has a molecular weight of 559.65 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-13-(9-phenylcarbazol-3-yl)-14-oxa-8-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one is sourced from PubChem (CID 163394844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).