N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine

C51H38N2S — CID 163600891

IUPACN-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESCC1(C)C2=C(C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c6sc7ccccc7c6ccc5n(-c5ccccc5)c4c3)C2)c2ccccc21
InChIInChI=1S/C51H38N2S/c1-51(2)44-19-11-9-17-39(44)40-27-25-37(31-45(40)51)52(36-23-21-34(22-24-36)33-13-5-3-6-14-33)38-26-28-43-47(32-38)53(35-15-7-4-8-16-35)46-30-29-42-41-18-10-12-20-48(41)54-50(42)49(43)46/h3-30,32,37H,31H2,1-2H3
InChIKeyGXNRMJXLCUYCMM-UHFFFAOYSA-N
MW710.95 g/mol
LogP14.03
Rot. Bonds5

About N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine

N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine (PubChem CID 163600891) has the molecular formula C51H38N2S and a molecular weight of 710.95 g/mol. Its IUPAC name is N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
PubChem CID163600891
Molecular FormulaC51H38N2S
Molecular Weight710.95 g/mol
Exact Mass710.28
IUPAC NameN-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
SMILESCC1(C)C2=C(C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c6sc7ccccc7c6ccc5n(-c5ccccc5)c4c3)C2)c2ccccc21
InChIInChI=1S/C51H38N2S/c1-51(2)44-19-11-9-17-39(44)40-27-25-37(31-45(40)51)52(36-23-21-34(22-24-36)33-13-5-3-6-14-33)38-26-28-43-47(32-38)53(35-15-7-4-8-16-35)46-30-29-42-41-18-10-12-20-48(41)54-50(42)49(43)46/h3-30,32,37H,31H2,1-2H3
InChIKeyGXNRMJXLCUYCMM-UHFFFAOYSA-N
XLogP14.03
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)phenyl]fluoren-2-amine
CID 89448271
3-(4-bromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448363
N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 66585302
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 160959484
N-[2-(4-bromophenyl)phenyl]-N-phenyl-5-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
CID 126702091
7-(4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 118242869
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
CID 118485800
4-[4-[24-(9,9-dimethylfluoren-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]-N,N-diphenylaniline
CID 118651731
3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
CID 118485801
7,9,9-trimethyl-N-[4-[4-(7-phenylbenzo[c]carbazol-10-yl)phenyl]phenyl]-N-(4-phenylphenyl)-7,8-dihydrofluoren-2-amine
CID 146211458
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The IUPAC name of N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine (CID 163600891) is N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine.
What is the SMILES notation for N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The canonical SMILES for N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine is CC1(C)C2=C(C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c6sc7ccccc7c6ccc5n(-c5ccccc5)c4c3)C2)c2ccccc21.
What is the InChIKey of N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
The InChIKey is GXNRMJXLCUYCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2S/c1-51(2)44-19-11-9-17-39(44)40-27-25-37(31-45(40)51)52(36-23-21-34(22-24-36)33-13-5-3-6-14-33)38-26-28-43-47(32-38)53(35-15-7-4-8-16-35)46-30-29-42-41-18-10-12-20-48(41)54-50(42)49(43)46/h3-30,32,37H,31H2,1-2H3.
What are the key properties of N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine?
N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine has a molecular weight of 710.95 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine is sourced from PubChem (CID 163600891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).