9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene

C53H42N2S — CID 126695506

IUPAC9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene
SMILESCC1C=c2c(c3c4c(ccc3n2-c2ccccc2C2CC=CC=C2n2c3ccccc3c3c5sc6c(c5ccc32)CC=CC=C6)-c2ccccc2C4(C)C)=CC1
InChIInChI=1S/C53H42N2S/c1-32-25-26-40-47(31-32)55(45-29-27-37-33-15-7-11-20-41(33)53(2,3)51(37)49(40)45)43-22-13-9-17-35(43)34-16-8-12-21-42(34)54-44-23-14-10-19-39(44)50-46(54)30-28-38-36-18-5-4-6-24-48(36)56-52(38)50/h4-15,17,19-24,26-32,34H,16,18,25H2,1-3H3
InChIKeyRMWRMNBODUUHPW-UHFFFAOYSA-N
MW739.00 g/mol
LogP12.57
Rot. Bonds3

About 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene

9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene (PubChem CID 126695506) has the molecular formula C53H42N2S and a molecular weight of 739.00 g/mol. Its IUPAC name is 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene.

Molecular Properties

Compound Name9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene
PubChem CID126695506
Molecular FormulaC53H42N2S
Molecular Weight739.00 g/mol
Exact Mass738.31
IUPAC Name9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene
SMILESCC1C=c2c(c3c4c(ccc3n2-c2ccccc2C2CC=CC=C2n2c3ccccc3c3c5sc6c(c5ccc32)CC=CC=C6)-c2ccccc2C4(C)C)=CC1
InChIInChI=1S/C53H42N2S/c1-32-25-26-40-47(31-32)55(45-29-27-37-33-15-7-11-20-41(33)53(2,3)51(37)49(40)45)43-22-13-9-17-35(43)34-16-8-12-21-42(34)54-44-23-14-10-19-39(44)50-46(54)30-28-38-36-18-5-4-6-24-48(36)56-52(38)50/h4-15,17,19-24,26-32,34H,16,18,25H2,1-3H3
InChIKeyRMWRMNBODUUHPW-UHFFFAOYSA-N
XLogP12.57
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene with MolForge

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Related Compounds

5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
9-dibenzofuran-4-yl-6,15,15,24-tetramethyl-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20-nonaene
CID 144995604
9-(7,7-dimethylbenzo[c]fluoren-4-yl)-4,4a-dihydrocarbazole
CID 146364509
9-[2-[2-[2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]phenyl]carbazole
CID 167285063
5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 126695741
5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689
9-(4-fluoranthen-3-ylnaphthalen-1-yl)-15,15-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118580972
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
3-[9-(9,9-dimethylfluoren-3-yl)-4b,5-dihydrocarbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 167134855
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155636706
4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline
CID 139498191
2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-methylbenzonitrile
CID 118927776

Frequently Asked Questions

What is the IUPAC name of 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene?
The IUPAC name of 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene (CID 126695506) is 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene.
What is the SMILES notation for 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene?
The canonical SMILES for 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene is CC1C=c2c(c3c4c(ccc3n2-c2ccccc2C2CC=CC=C2n2c3ccccc3c3c5sc6c(c5ccc32)CC=CC=C6)-c2ccccc2C4(C)C)=CC1.
What is the InChIKey of 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene?
The InChIKey is RMWRMNBODUUHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2S/c1-32-25-26-40-47(31-32)55(45-29-27-37-33-15-7-11-20-41(33)53(2,3)51(37)49(40)45)43-22-13-9-17-35(43)34-16-8-12-21-42(34)54-44-23-14-10-19-39(44)50-46(54)30-28-38-36-18-5-4-6-24-48(36)56-52(38)50/h4-15,17,19-24,26-32,34H,16,18,25H2,1-3H3.
What are the key properties of 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene?
9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene has a molecular weight of 739.00 g/mol, XLogP of 12.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene is sourced from PubChem (CID 126695506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).