1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine

C66H48N2 — CID 121343998

IUPAC1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
SMILESC[C@@H]1C=C(c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)C=C(c2c(Nc3cccc(-c4ccccc4)c3)ccc3c2C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C1
InChIInChI=1S/C66H48N2/c1-44-39-49(48-35-38-63-58(43-48)56-31-14-16-33-62(56)68(63)61-34-18-22-46-21-11-12-29-54(46)61)41-50(40-44)64-60(67-53-28-17-23-47(42-53)45-19-5-2-6-20-45)37-36-57-55-30-13-15-32-59(55)66(65(57)64,51-24-7-3-8-25-51)52-26-9-4-10-27-52/h2-39,41-44,67H,40H2,1H3/t44-/m1/s1
InChIKeySQNGVNYBKNBNJZ-USYZEHPZSA-N
MW869.12 g/mol
LogP17.22
Rot. Bonds8

About 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine

1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine (PubChem CID 121343998) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine.

Molecular Properties

Compound Name1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
PubChem CID121343998
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC Name1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
SMILESC[C@@H]1C=C(c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)C=C(c2c(Nc3cccc(-c4ccccc4)c3)ccc3c2C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C1
InChIInChI=1S/C66H48N2/c1-44-39-49(48-35-38-63-58(43-48)56-31-14-16-33-62(56)68(63)61-34-18-22-46-21-11-12-29-54(46)61)41-50(40-44)64-60(67-53-28-17-23-47(42-53)45-19-5-2-6-20-45)37-36-57-55-30-13-15-32-59(55)66(65(57)64,51-24-7-3-8-25-51)52-26-9-4-10-27-52/h2-39,41-44,67H,40H2,1H3/t44-/m1/s1
InChIKeySQNGVNYBKNBNJZ-USYZEHPZSA-N
XLogP17.22
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 517.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-naphthalen-1-yl-3-[4-[7'-[7'-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236395
N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 122414007
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-naphthalen-1-ylcarbazole;3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-(4-phenylphenyl)carbazole
CID 158661132
3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
CID 118895769
9-naphthalen-1-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-N,N-bis(4-phenylphenyl)carbazol-3-amine
CID 167334261
3-[9-(9,9-diphenylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118449506
26,26-dinaphthalen-1-yl-N-(3-phenylphenyl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-4-amine
CID 167225423
3-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 126538623
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[9-(2-phenylphenyl)fluoren-9-yl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590608
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(5-phenylcyclohexa-1,5-dien-1-yl)carbazole
CID 170077644
7,7-dimethyl-12-naphthalen-1-yl-3-(9-naphthalen-1-ylcarbazol-3-yl)indeno[1,2-a]carbazole;12,12-dimethyl-11-naphthalen-1-yl-8-(9-naphthalen-1-ylcarbazol-3-yl)indeno[2,1-a]carbazole
CID 157102443
3-(9,9-diphenylxanthen-3-yl)-9-naphthalen-1-ylcarbazole
CID 177298950

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine?
The IUPAC name of 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine (CID 121343998) is 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine.
What is the SMILES notation for 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine?
The canonical SMILES for 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine is C[C@@H]1C=C(c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)C=C(c2c(Nc3cccc(-c4ccccc4)c3)ccc3c2C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C1.
What is the InChIKey of 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine?
The InChIKey is SQNGVNYBKNBNJZ-USYZEHPZSA-N. The full InChI is InChI=1S/C66H48N2/c1-44-39-49(48-35-38-63-58(43-48)56-31-14-16-33-62(56)68(63)61-34-18-22-46-21-11-12-29-54(46)61)41-50(40-44)64-60(67-53-28-17-23-47(42-53)45-19-5-2-6-20-45)37-36-57-55-30-13-15-32-59(55)66(65(57)64,51-24-7-3-8-25-51)52-26-9-4-10-27-52/h2-39,41-44,67H,40H2,1H3/t44-/m1/s1.
What are the key properties of 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine?
1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine has a molecular weight of 869.12 g/mol, XLogP of 17.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 121343998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).