7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene

C37H28N2S — CID 123699113

IUPAC7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene
SMILESCC1(C)C2=C(CCS2)n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cccc1c32
InChIInChI=1S/C37H28N2S/c1-37(2)30-13-8-12-27-29-22-24(16-18-33(29)39(35(27)30)34-19-20-40-36(34)37)23-15-17-32-28(21-23)26-11-6-7-14-31(26)38(32)25-9-4-3-5-10-25/h3-18,21-22H,19-20H2,1-2H3
InChIKeyNOZIFPFVFMJNGV-UHFFFAOYSA-N
MW532.71 g/mol
LogP10.16
Rot. Bonds2

About 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene

7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene (PubChem CID 123699113) has the molecular formula C37H28N2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene.

Molecular Properties

Compound Name7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene
PubChem CID123699113
Molecular FormulaC37H28N2S
Molecular Weight532.71 g/mol
Exact Mass532.20
IUPAC Name7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene
SMILESCC1(C)C2=C(CCS2)n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cccc1c32
InChIInChI=1S/C37H28N2S/c1-37(2)30-13-8-12-27-29-22-24(16-18-33(29)39(35(27)30)34-19-20-40-36(34)37)23-15-17-32-28(21-23)26-11-6-7-14-31(26)38(32)25-9-4-3-5-10-25/h3-18,21-22H,19-20H2,1-2H3
InChIKeyNOZIFPFVFMJNGV-UHFFFAOYSA-N
XLogP10.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene with MolForge

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Related Compounds

5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 71127522
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259
3,9-diphenyl-6-[3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole;3,9-diphenyl-6-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161263241
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
9-phenyl-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729215
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
3-(9-phenylcarbazol-3-yl)-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590601
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

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene?
The IUPAC name of 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene (CID 123699113) is 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene.
What is the SMILES notation for 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene?
The canonical SMILES for 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene is CC1(C)C2=C(CCS2)n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cccc1c32.
What is the InChIKey of 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene?
The InChIKey is NOZIFPFVFMJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2S/c1-37(2)30-13-8-12-27-29-22-24(16-18-33(29)39(35(27)30)34-19-20-40-36(34)37)23-15-17-32-28(21-23)26-11-6-7-14-31(26)38(32)25-9-4-3-5-10-25/h3-18,21-22H,19-20H2,1-2H3.
What are the key properties of 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene?
7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene has a molecular weight of 532.71 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene is sourced from PubChem (CID 123699113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).