N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide

C47H35N3 — CID 167252269

IUPACN-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
SMILESNC(N/C(=N\Cc1cccc2ccc3ccccc3c12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H35N3/c48-46(36-25-21-32(22-26-36)31-11-2-1-3-12-31)50-47(49-30-38-17-10-16-35-24-23-34-14-5-8-19-40(34)44(35)38)45-41-20-9-6-15-37(41)29-43-39-18-7-4-13-33(39)27-28-42(43)45/h1-29,46H,30,48H2,(H,49,50)
InChIKeyYEYRAWCVQKGNSQ-UHFFFAOYSA-N
MW641.82 g/mol
LogP11.31
Rot. Bonds6

About N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide

N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide (PubChem CID 167252269) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide.

Molecular Properties

Compound NameN-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
PubChem CID167252269
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC NameN-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
SMILESNC(N/C(=N\Cc1cccc2ccc3ccccc3c12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H35N3/c48-46(36-25-21-32(22-26-36)31-11-2-1-3-12-31)50-47(49-30-38-17-10-16-35-24-23-34-14-5-8-19-40(34)44(35)38)45-41-20-9-6-15-37(41)29-43-39-18-7-4-13-33(39)27-28-42(43)45/h1-29,46H,30,48H2,(H,49,50)
InChIKeyYEYRAWCVQKGNSQ-UHFFFAOYSA-N
XLogP11.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
CID 167249931
(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
CID 167253559
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
CID 174029457
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
9-[4-[bis[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran
CID 59136995
9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran
CID 59137038

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide?
The IUPAC name of N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide (CID 167252269) is N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide.
What is the SMILES notation for N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide?
The canonical SMILES for N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide is NC(N/C(=N\Cc1cccc2ccc3ccccc3c12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide?
The InChIKey is YEYRAWCVQKGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c48-46(36-25-21-32(22-26-36)31-11-2-1-3-12-31)50-47(49-30-38-17-10-16-35-24-23-34-14-5-8-19-40(34)44(35)38)45-41-20-9-6-15-37(41)29-43-39-18-7-4-13-33(39)27-28-42(43)45/h1-29,46H,30,48H2,(H,49,50).
What are the key properties of N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide?
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide has a molecular weight of 641.82 g/mol, XLogP of 11.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide is sourced from PubChem (CID 167252269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).