5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine

C48H37N3S — CID 166945080

IUPAC5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine
SMILESCC1(C)C2=C(CCC=C2)c2ccc(C3=NCC(c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4)c4c(sc5ccccc45)N3)cc21
InChIInChI=1S/C48H37N3S/c1-48(2)40-16-8-5-13-34(40)35-24-21-32(26-41(35)48)46-49-28-39(45-37-15-7-10-18-44(37)52-47(45)50-46)29-19-22-33(23-20-29)51-42-17-9-6-14-36(42)38-25-30-11-3-4-12-31(30)27-43(38)51/h3-4,6-12,14-27,39H,5,13,28H2,1-2H3,(H,49,50)
InChIKeyAFBNGAZAZADJFL-UHFFFAOYSA-N
MW687.91 g/mol
LogP12.55
Rot. Bonds3

About 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine

5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine (PubChem CID 166945080) has the molecular formula C48H37N3S and a molecular weight of 687.91 g/mol. Its IUPAC name is 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine.

Molecular Properties

Compound Name5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine
PubChem CID166945080
Molecular FormulaC48H37N3S
Molecular Weight687.91 g/mol
Exact Mass687.27
IUPAC Name5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine
SMILESCC1(C)C2=C(CCC=C2)c2ccc(C3=NCC(c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4)c4c(sc5ccccc45)N3)cc21
InChIInChI=1S/C48H37N3S/c1-48(2)40-16-8-5-13-34(40)35-24-21-32(26-41(35)48)46-49-28-39(45-37-15-7-10-18-44(37)52-47(45)50-46)29-19-22-33(23-20-29)51-42-17-9-6-14-36(42)38-25-30-11-3-4-12-31(30)27-43(38)51/h3-4,6-12,14-27,39H,5,13,28H2,1-2H3,(H,49,50)
InChIKeyAFBNGAZAZADJFL-UHFFFAOYSA-N
XLogP12.55
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine with MolForge

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Related Compounds

N-(4-carbazol-9-ylphenyl)-4-[4-[10-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)anthracen-9-yl]phenyl]-N-phenylaniline
CID 89196839
7,7-dimethyl-5-(4-methylphenyl)-8,9-dihydroindeno[2,1-b]carbazole
CID 170390566
9-[4-[4-[7-[3-[7-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 89338237
N-(4a,9,9-trimethyl-4H-fluoren-2-yl)-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-9-phenylcarbazol-3-amine
CID 155150330
5-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-1-(9,9-dimethylfluoren-2-yl)-2,6-bis(4-methylphenyl)pyrrolo[2,3-f]indole
CID 71016755
12-[3-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163588387
9-[10-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]carbazole
CID 89139288
4-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 163708630
9-[10-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-3,4-dihydrocarbazole
CID 89111343
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,11,11-trimethyl-7,8-dihydroindeno[1,2-b]carbazole
CID 166957464
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole
CID 88901405

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine?
The IUPAC name of 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine (CID 166945080) is 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine.
What is the SMILES notation for 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine?
The canonical SMILES for 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine is CC1(C)C2=C(CCC=C2)c2ccc(C3=NCC(c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4)c4c(sc5ccccc45)N3)cc21.
What is the InChIKey of 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine?
The InChIKey is AFBNGAZAZADJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3S/c1-48(2)40-16-8-5-13-34(40)35-24-21-32(26-41(35)48)46-49-28-39(45-37-15-7-10-18-44(37)52-47(45)50-46)29-19-22-33(23-20-29)51-42-17-9-6-14-36(42)38-25-30-11-3-4-12-31(30)27-43(38)51/h3-4,6-12,14-27,39H,5,13,28H2,1-2H3,(H,49,50).
What are the key properties of 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine?
5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine has a molecular weight of 687.91 g/mol, XLogP of 12.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine is sourced from PubChem (CID 166945080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).