(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine

C45H33N5 — CID 144816213

IUPAC(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine
SMILESC=Nc1c(/C(=N\Cn2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)c2ccc(-c3ccccc3)cc2)ccn1-c1ccccc1
InChIInChI=1S/C45H33N5/c1-46-45-40(28-30-49(45)36-17-9-4-10-18-36)43(34-23-21-33(22-24-34)32-13-5-2-6-14-32)47-31-50-41-20-12-11-19-37(41)38-25-26-42-39(44(38)50)27-29-48(42)35-15-7-3-8-16-35/h2-30H,1,31H2/b47-43-
InChIKeyJGQYXCPJNQMLOH-DXQPIMRTSA-N
MW643.79 g/mol
LogP11.02
Rot. Bonds8

About (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine

(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine (PubChem CID 144816213) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine.

Molecular Properties

Compound Name(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine
PubChem CID144816213
Molecular FormulaC45H33N5
Molecular Weight643.79 g/mol
Exact Mass643.27
IUPAC Name(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine
SMILESC=Nc1c(/C(=N\Cn2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)c2ccc(-c3ccccc3)cc2)ccn1-c1ccccc1
InChIInChI=1S/C45H33N5/c1-46-45-40(28-30-49(45)36-17-9-4-10-18-36)43(34-23-21-33(22-24-34)32-13-5-2-6-14-32)47-31-50-41-20-12-11-19-37(41)38-25-26-42-39(44(38)50)27-29-48(42)35-15-7-3-8-16-35/h2-30H,1,31H2/b47-43-
InChIKeyJGQYXCPJNQMLOH-DXQPIMRTSA-N
XLogP11.02
TPSA39.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylideneamino)thiophen-2-yl]-(4-phenylphenyl)methanimine;10-methyl-3-phenylpyrrolo[3,2-a]carbazole
CID 144816286
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90223334
(3,5-diphenylphenyl)-[4-(methylideneamino)thiophen-3-yl]methanimine;10-methyl-3-phenylpyrrolo[3,2-a]carbazole
CID 144816202
3-phenyl-10-[4-(7-phenyltriphenylen-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118314952
10-[4-(10-phenylphenazin-5-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315454
10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315429
3-phenyl-10-(3-triphenylen-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118314949
3-phenyl-10-[9-(3-phenylphenyl)carbazol-3-yl]pyrrolo[3,2-a]carbazole
CID 144815931
3,7-diphenylpyrrolo[3,2-a]carbazol-10-amine
CID 90090983
N-[4-(10,18-diphenyl-10,18,23-triazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaen-23-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90267456
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-3-phenyl-7-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole
CID 90183196
3-(3,5-diphenylphenyl)-10-(3-phenanthren-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118315497

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine?
The IUPAC name of (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine (CID 144816213) is (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine.
What is the SMILES notation for (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine?
The canonical SMILES for (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine is C=Nc1c(/C(=N\Cn2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)c2ccc(-c3ccccc3)cc2)ccn1-c1ccccc1.
What is the InChIKey of (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine?
The InChIKey is JGQYXCPJNQMLOH-DXQPIMRTSA-N. The full InChI is InChI=1S/C45H33N5/c1-46-45-40(28-30-49(45)36-17-9-4-10-18-36)43(34-23-21-33(22-24-34)32-13-5-2-6-14-32)47-31-50-41-20-12-11-19-37(41)38-25-26-42-39(44(38)50)27-29-48(42)35-15-7-3-8-16-35/h2-30H,1,31H2/b47-43-.
What are the key properties of (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine?
(Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine has a molecular weight of 643.79 g/mol, XLogP of 11.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(methylideneamino)-1-phenylpyrrol-3-yl]-1-(4-phenylphenyl)-N-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)methyl]methanimine is sourced from PubChem (CID 144816213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).