12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole

C44H41NS — CID 144726024

IUPAC12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESCc1ccccc1C(C)(C)c1cc2c3c(n(C4C=CC5=C(C4)C(C)(C)c4ccccc45)c2c2c1sc1ccccc12)C(C)CC=C3
InChIInChI=1S/C44H41NS/c1-26-14-7-10-19-34(26)43(3,4)37-25-33-31-18-13-15-27(2)40(31)45(41(33)39-32-17-9-12-21-38(32)46-42(37)39)28-22-23-30-29-16-8-11-20-35(29)44(5,6)36(30)24-28/h7-14,16-23,25,27-28H,15,24H2,1-6H3
InChIKeyVOXFDNMLYLOUHC-UHFFFAOYSA-N
MW615.89 g/mol
LogP12.41
Rot. Bonds3

About 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole

12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole (PubChem CID 144726024) has the molecular formula C44H41NS and a molecular weight of 615.89 g/mol. Its IUPAC name is 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
PubChem CID144726024
Molecular FormulaC44H41NS
Molecular Weight615.89 g/mol
Exact Mass615.30
IUPAC Name12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESCc1ccccc1C(C)(C)c1cc2c3c(n(C4C=CC5=C(C4)C(C)(C)c4ccccc45)c2c2c1sc1ccccc12)C(C)CC=C3
InChIInChI=1S/C44H41NS/c1-26-14-7-10-19-34(26)43(3,4)37-25-33-31-18-13-15-27(2)40(31)45(41(33)39-32-17-9-12-21-38(32)46-42(37)39)28-22-23-30-29-16-8-11-20-35(29)44(5,6)36(30)24-28/h7-14,16-23,25,27-28H,15,24H2,1-6H3
InChIKeyVOXFDNMLYLOUHC-UHFFFAOYSA-N
XLogP12.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.89
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 88966240
1,9,9-trimethyl-1,2-dihydrofluorene
CID 142481302
N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
CID 163600891
5-cyclohexa-1,5-dien-1-yl-11-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4a,5a,6,12b-tetrahydroindolo[3,2-b]carbazole
CID 155483123
2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine
CID 118543985
N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene
CID 144725821
9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole
CID 163919989
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
N-(9,9-dimethylfluoren-2-yl)-8-methyl-9-[4-[2-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-phenyl-7,8-dihydrocarbazol-1-amine
CID 163501443
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297
7,7,9-trimethyl-5-(9,9'-spirobi[fluorene]-3-yl)-8,9-dihydroindeno[2,1-b]carbazole
CID 155005585

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole (CID 144726024) is 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole is Cc1ccccc1C(C)(C)c1cc2c3c(n(C4C=CC5=C(C4)C(C)(C)c4ccccc45)c2c2c1sc1ccccc12)C(C)CC=C3.
What is the InChIKey of 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is VOXFDNMLYLOUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41NS/c1-26-14-7-10-19-34(26)43(3,4)37-25-33-31-18-13-15-27(2)40(31)45(41(33)39-32-17-9-12-21-38(32)46-42(37)39)28-22-23-30-29-16-8-11-20-35(29)44(5,6)36(30)24-28/h7-14,16-23,25,27-28H,15,24H2,1-6H3.
What are the key properties of 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 615.89 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-11-methyl-6-[2-(2-methylphenyl)propan-2-yl]-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 144726024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).