3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine

C66H57N3 — CID 129311142

IUPAC3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC=CCC3)c3cc(C4=Cc5c6c(n(-c7ccccc7)c5CC4)CCC=C6)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21
InChIInChI=1S/C66H57N3/c1-65(2)59-29-17-14-26-53(59)55-35-33-49(42-61(55)65)67(46-20-8-5-9-21-46)51-38-45(44-32-37-64-58(40-44)57-28-16-19-31-63(57)69(64)48-24-12-7-13-25-48)39-52(41-51)68(47-22-10-6-11-23-47)50-34-36-56-54-27-15-18-30-60(54)66(3,4)62(56)43-50/h5-10,12-18,20-22,24-30,33-36,38-43H,11,19,23,31-32,37H2,1-4H3
InChIKeyKFGDWPYQOXVWSZ-UHFFFAOYSA-N
MW892.20 g/mol
LogP17.38
Rot. Bonds8

About 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine

3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine (PubChem CID 129311142) has the molecular formula C66H57N3 and a molecular weight of 892.20 g/mol. Its IUPAC name is 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine
PubChem CID129311142
Molecular FormulaC66H57N3
Molecular Weight892.20 g/mol
Exact Mass891.46
IUPAC Name3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC=CCC3)c3cc(C4=Cc5c6c(n(-c7ccccc7)c5CC4)CCC=C6)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21
InChIInChI=1S/C66H57N3/c1-65(2)59-29-17-14-26-53(59)55-35-33-49(42-61(55)65)67(46-20-8-5-9-21-46)51-38-45(44-32-37-64-58(40-44)57-28-16-19-31-63(57)69(64)48-24-12-7-13-25-48)39-52(41-51)68(47-22-10-6-11-23-47)50-34-36-56-54-27-15-18-30-60(54)66(3,4)62(56)43-50/h5-10,12-18,20-22,24-30,33-36,38-43H,11,19,23,31-32,37H2,1-4H3
InChIKeyKFGDWPYQOXVWSZ-UHFFFAOYSA-N
XLogP17.38
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.20
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]fluoren-2-amine
CID 122546847
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
N-[4-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]naphthalen-1-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 118503357
N-[5-[4-[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]phenyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 89356008
N-cyclohexa-1,3-dien-1-yl-7-[(E)-2-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 89049784
6-N-cyclohexa-1,3-dien-1-yl-6-N,21-N-bis(9,9-dimethylfluoren-2-yl)-3,24-dimethyl-21-N-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 89104265
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-(4-phenylphenyl)-1,2-dihydrocarbazol-3-amine
CID 122691770
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[9-[3-[9-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazol-4-yl]phenyl]-7,8-dihydrocarbazol-3-yl]phenyl]fluoren-2-amine
CID 170420745
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155222794
9-N-cyclohexa-1,3-dien-1-yl-7,7-dimethyl-5-N,5-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
CID 131994114
N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine (CID 129311142) is 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(C3=CC=CCC3)c3cc(C4=Cc5c6c(n(-c7ccccc7)c5CC4)CCC=C6)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21.
What is the InChIKey of 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine?
The InChIKey is KFGDWPYQOXVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N3/c1-65(2)59-29-17-14-26-53(59)55-35-33-49(42-61(55)65)67(46-20-8-5-9-21-46)51-38-45(44-32-37-64-58(40-44)57-28-16-19-31-63(57)69(64)48-24-12-7-13-25-48)39-52(41-51)68(47-22-10-6-11-23-47)50-34-36-56-54-27-15-18-30-60(54)66(3,4)62(56)43-50/h5-10,12-18,20-22,24-30,33-36,38-43H,11,19,23,31-32,37H2,1-4H3.
What are the key properties of 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine?
3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 892.20 g/mol, XLogP of 17.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-1,3-dien-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 129311142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).