N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine

C51H42N2 — CID 142356540

IUPACN-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
SMILESC=C(C)/C(Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccccc1C)=C(\N=C(/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H42N2/c1-35(2)46(51(39-22-10-6-11-23-39)52-37(4)38-20-8-5-9-21-38)34-41-24-18-29-44(50(41)43-27-15-14-19-36(43)3)40-31-32-49-47(33-40)45-28-16-17-30-48(45)53(49)42-25-12-7-13-26-42/h5-33H,1,34H2,2-4H3/b51-46-,52-37+
InChIKeyPFYILMCBSGMPRB-FUIHUQAKSA-N
MW682.91 g/mol
LogP13.47
Rot. Bonds9

About N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine

N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine (PubChem CID 142356540) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

Compound NameN-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
PubChem CID142356540
Molecular FormulaC51H42N2
Molecular Weight682.91 g/mol
Exact Mass682.33
IUPAC NameN-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
SMILESC=C(C)/C(Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccccc1C)=C(\N=C(/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H42N2/c1-35(2)46(51(39-22-10-6-11-23-39)52-37(4)38-20-8-5-9-21-38)34-41-24-18-29-44(50(41)43-27-15-14-19-36(43)3)40-31-32-49-47(33-40)45-28-16-17-30-48(45)53(49)42-25-12-7-13-26-42/h5-33H,1,34H2,2-4H3/b51-46-,52-37+
InChIKeyPFYILMCBSGMPRB-FUIHUQAKSA-N
XLogP13.47
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-3-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 89460166
3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144920561
N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine
CID 123746093
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
2-(8-methylnaphthalen-1-yl)-9-phenylcarbazole
CID 170093624
1-phenyl-N-[5-(9-phenylcarbazol-3-yl)-2-(1-phenylethenyl)-4-(4-phenylphenyl)phenyl]ethanimine
CID 134219490
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
3-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167378833
9-phenyl-3-[4-[4-(9,9'-spirobi[fluorene]-4'-ylmethyl)phenyl]phenyl]carbazole
CID 158819687
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
3-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 158212129

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?
The IUPAC name of N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine (CID 142356540) is N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine.
What is the SMILES notation for N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?
The canonical SMILES for N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine is C=C(C)/C(Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccccc1C)=C(\N=C(/C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?
The InChIKey is PFYILMCBSGMPRB-FUIHUQAKSA-N. The full InChI is InChI=1S/C51H42N2/c1-35(2)46(51(39-22-10-6-11-23-39)52-37(4)38-20-8-5-9-21-38)34-41-24-18-29-44(50(41)43-27-15-14-19-36(43)3)40-31-32-49-47(33-40)45-28-16-17-30-48(45)53(49)42-25-12-7-13-26-42/h5-33H,1,34H2,2-4H3/b51-46-,52-37+.
What are the key properties of N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?
N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine has a molecular weight of 682.91 g/mol, XLogP of 13.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-methyl-2-[[2-(2-methylphenyl)-3-(9-phenylcarbazol-3-yl)phenyl]methyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 142356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).