9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

C61H42N2S — CID 122578472

IUPAC9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5c6ccccc6n(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C61H42N2S/c1-61(2)54-24-11-8-21-48(54)49-34-33-47(37-55(49)61)62(44-30-27-41(28-31-44)39-15-4-3-5-16-39)45-20-14-19-43(36-45)52-38-53-50-22-9-12-25-56(50)63(46-32-29-40-17-6-7-18-42(40)35-46)59(53)58-51-23-10-13-26-57(51)64-60(52)58/h3-38H,1-2H3
InChIKeyMLYXQVREYZTHQO-UHFFFAOYSA-N
MW835.09 g/mol
LogP17.41
Rot. Bonds6

About 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 122578472) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
PubChem CID122578472
Molecular FormulaC61H42N2S
Molecular Weight835.09 g/mol
Exact Mass834.31
IUPAC Name9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5c6ccccc6n(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C61H42N2S/c1-61(2)54-24-11-8-21-48(54)49-34-33-47(37-55(49)61)62(44-30-27-41(28-31-44)39-15-4-3-5-16-39)45-20-14-19-43(36-45)52-38-53-50-22-9-12-25-56(50)63(46-32-29-40-17-6-7-18-42(40)35-46)59(53)58-51-23-10-13-26-57(51)64-60(52)58/h3-38H,1-2H3
InChIKeyMLYXQVREYZTHQO-UHFFFAOYSA-N
XLogP17.41
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.09
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-N-[3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N,N-bis(4-phenylphenyl)aniline
CID 159416339
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine
CID 157394315
20-carbazol-9-yl-24-naphthalen-2-yl-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),19,21-undecaene;N-(9,9-dimethylfluoren-2-yl)-N,24-dinaphthalen-2-yl-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),19,21-undecaen-20-amine;N,N-diphenyl-24-(4-phenylphenyl)-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),19,21-undecaen-20-amine;24-naphthalen-2-yl-N,N-bis(4-phenylphenyl)-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),19,21-undecaen-20-amine
CID 158204100
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-(9-naphthalen-2-ylcarbazol-3-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 59171726
7-carbazol-9-yl-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-phenylfluoren-2-amine
CID 58390006
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-24-(4-phenylphenyl)-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),19,21-undecaen-20-amine
CID 129038207
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-naphthalen-2-yl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
CID 161470218
9,9-dimethyl-N-naphthalen-2-yl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 90393480
7-carbazol-9-yl-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine;4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;N-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,4-diphenylaniline
CID 157400056
7-carbazol-9-yl-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-[3-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 58390079
7-carbazol-9-yl-9,9-dimethyl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenylfluoren-2-amine
CID 58390132

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (CID 122578472) is 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5c6ccccc6n(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)c3)cc21.
What is the InChIKey of 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?
The InChIKey is MLYXQVREYZTHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S/c1-61(2)54-24-11-8-21-48(54)49-34-33-47(37-55(49)61)62(44-30-27-41(28-31-44)39-15-4-3-5-16-39)45-20-14-19-43(36-45)52-38-53-50-22-9-12-25-56(50)63(46-32-29-40-17-6-7-18-42(40)35-46)59(53)58-51-23-10-13-26-57(51)64-60(52)58/h3-38H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?
9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 835.09 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 122578472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).