4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one

C38H24N2OS — CID 71277232

IUPAC4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc5c(s4)c4cccc6c7ccccc7c(=O)n5c64)c3cc21
InChIInChI=1S/C38H24N2OS/c1-38(2)29-16-7-5-11-22(29)27-18-28-23-12-6-8-17-31(23)39(32(28)19-30(27)38)34-20-33-36(42-34)26-15-9-14-24-21-10-3-4-13-25(21)37(41)40(33)35(24)26/h3-20H,1-2H3
InChIKeyOXDIELWRNRLSHM-UHFFFAOYSA-N
MW556.69 g/mol
LogP9.66
Rot. Bonds1

About 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one

4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one (PubChem CID 71277232) has the molecular formula C38H24N2OS and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one.

Molecular Properties

Compound Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one
PubChem CID71277232
Molecular FormulaC38H24N2OS
Molecular Weight556.69 g/mol
Exact Mass556.16
IUPAC Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc5c(s4)c4cccc6c7ccccc7c(=O)n5c64)c3cc21
InChIInChI=1S/C38H24N2OS/c1-38(2)29-16-7-5-11-22(29)27-18-28-23-12-6-8-17-31(23)39(32(28)19-30(27)38)34-20-33-36(42-34)26-15-9-14-24-21-10-3-4-13-25(21)37(41)40(33)35(24)26/h3-20H,1-2H3
InChIKeyOXDIELWRNRLSHM-UHFFFAOYSA-N
XLogP9.66
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one with MolForge

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Related Compounds

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CID 176682141
6-(4-(9,9-Dibutyl-9h-fluoren-2-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-(9-ethyl-9h-carbazol-3-yl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CID 134814095
4-(9,9-Dibutyl-9h-fluoren-2-yl)-6-(2-(9-ethyl-9h-carbazol-3-yl)-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-6-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 134814096
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772527
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772531
9-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210432
10-(7,7-Dimethylindeno[2,1-b]carbazol-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210462
9-Dibenzothiophen-2-yl-4-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12,14,16-octaen-18-one
CID 68210529
5,10,15-Triphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
CID 68210538
9-(3,5-Diphenylphenyl)-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,8,11(19),12,14,16-octaen-18-one
CID 68210555
4-(7,7-Dimethyl-11b,12-dihydroindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one
CID 68210580
10-(2,7-Diphenylcarbazol-9-yl)-9-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,8(19),10,12,14,16-octaen-18-one
CID 68210593

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one?
The IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one (CID 71277232) is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one.
What is the SMILES notation for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one?
The canonical SMILES for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc5c(s4)c4cccc6c7ccccc7c(=O)n5c64)c3cc21.
What is the InChIKey of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one?
The InChIKey is OXDIELWRNRLSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2OS/c1-38(2)29-16-7-5-11-22(29)27-18-28-23-12-6-8-17-31(23)39(32(28)19-30(27)38)34-20-33-36(42-34)26-15-9-14-24-21-10-3-4-13-25(21)37(41)40(33)35(24)26/h3-20H,1-2H3.
What are the key properties of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one?
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one has a molecular weight of 556.69 g/mol, XLogP of 9.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one is sourced from PubChem (CID 71277232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).