3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine

C76H64N6 — CID 170177812

IUPAC3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c(c2)c2c(n3C3CCC3n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)C5C=CC=CC5)ccc43)CCC(N(c3ccccc3)c3ccccc3)=C2)=C1
InChIInChI=1S/C76H64N6/c1-9-25-55(26-10-1)77(56-27-11-2-12-28-56)63-41-45-71-67(51-63)68-52-64(78(57-29-13-3-14-30-57)58-31-15-4-16-32-58)42-46-72(68)81(71)75-49-50-76(75)82-73-47-43-65(79(59-33-17-5-18-34-59)60-35-19-6-20-36-60)53-69(73)70-54-66(44-48-74(70)82)80(61-37-21-7-22-38-61)62-39-23-8-24-40-62/h1-23,25-31,33-39,41-42,44-46,48,51-54,58,75-76H,24,32,40,43,47,49-50H2
InChIKeyLWMFIPIDFKSCIA-UHFFFAOYSA-N
MW1061.39 g/mol
LogP20.32
Rot. Bonds14

About 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine

3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine (PubChem CID 170177812) has the molecular formula C76H64N6 and a molecular weight of 1061.39 g/mol. Its IUPAC name is 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
PubChem CID170177812
Molecular FormulaC76H64N6
Molecular Weight1061.39 g/mol
Exact Mass1060.52
IUPAC Name3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c(c2)c2c(n3C3CCC3n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)C5C=CC=CC5)ccc43)CCC(N(c3ccccc3)c3ccccc3)=C2)=C1
InChIInChI=1S/C76H64N6/c1-9-25-55(26-10-1)77(56-27-11-2-12-28-56)63-41-45-71-67(51-63)68-52-64(78(57-29-13-3-14-30-57)58-31-15-4-16-32-58)42-46-72(68)81(71)75-49-50-76(75)82-73-47-43-65(79(59-33-17-5-18-34-59)60-35-19-6-20-36-60)53-69(73)70-54-66(44-48-74(70)82)80(61-37-21-7-22-38-61)62-39-23-8-24-40-62/h1-23,25-31,33-39,41-42,44-46,48,51-54,58,75-76H,24,32,40,43,47,49-50H2
InChIKeyLWMFIPIDFKSCIA-UHFFFAOYSA-N
XLogP20.32
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.39
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine with MolForge

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Related Compounds

20-N-cyclohexa-1,3-dien-1-yl-10-N-cyclohexa-2,4-dien-1-yl-10-N,20-N-diphenyl-6,24-bis(9-phenyl-7,8-dihydrocarbazol-3-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(12),8,10,17(25),18(23),19,21,26-dodecaene-10,20-diamine
CID 163545071
5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 167154520
2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
N-[4-[4-(N-[4-[4-[N-cyclohexa-1,3-dien-1-yl-4-[4-(3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl]phenyl]-3-methyl-N-(3-methylcyclohexa-2,4-dien-1-yl)aniline
CID 154936997
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-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 70923164
7-N'-cyclohexa-2,4-dien-1-yl-2-N',10-diphenyl-7-N'-(9-phenylcarbazol-3-yl)-2-N'-(9-phenyl-7,8-dihydrocarbazol-3-yl)spiro[3,4,4a,9a-tetrahydroacridine-9,9'-fluorene]-2',7'-diamine
CID 163561901
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine?
The IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine (CID 170177812) is 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine.
What is the SMILES notation for 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine?
The canonical SMILES for 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine is C1=CCCC(N(c2ccccc2)c2ccc3c(c2)c2c(n3C3CCC3n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)C5C=CC=CC5)ccc43)CCC(N(c3ccccc3)c3ccccc3)=C2)=C1.
What is the InChIKey of 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine?
The InChIKey is LWMFIPIDFKSCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64N6/c1-9-25-55(26-10-1)77(56-27-11-2-12-28-56)63-41-45-71-67(51-63)68-52-64(78(57-29-13-3-14-30-57)58-31-15-4-16-32-58)42-46-72(68)81(71)75-49-50-76(75)82-73-47-43-65(79(59-33-17-5-18-34-59)60-35-19-6-20-36-60)53-69(73)70-54-66(44-48-74(70)82)80(61-37-21-7-22-38-61)62-39-23-8-24-40-62/h1-23,25-31,33-39,41-42,44-46,48,51-54,58,75-76H,24,32,40,43,47,49-50H2.
What are the key properties of 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine?
3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine has a molecular weight of 1061.39 g/mol, XLogP of 20.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine is sourced from PubChem (CID 170177812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).