N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine

C42H40N4 — CID 118464318

IUPACN'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine
SMILESCC1(C)c2ccccc2-c2c1ccc(Nc1ccc(C(NCc3ccccc3)NC(N)c3ccccc3)cc1)c2-c1ccccc1
InChIInChI=1S/C42H40N4/c1-42(2)35-21-13-12-20-34(35)39-36(42)26-27-37(38(39)30-16-8-4-9-17-30)45-33-24-22-32(23-25-33)41(44-28-29-14-6-3-7-15-29)46-40(43)31-18-10-5-11-19-31/h3-27,40-41,44-46H,28,43H2,1-2H3
InChIKeyGKJXBZVMUXQXQO-UHFFFAOYSA-N
MW600.81 g/mol
LogP9.44
Rot. Bonds10

About N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine

N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine (PubChem CID 118464318) has the molecular formula C42H40N4 and a molecular weight of 600.81 g/mol. Its IUPAC name is N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine
PubChem CID118464318
Molecular FormulaC42H40N4
Molecular Weight600.81 g/mol
Exact Mass600.33
IUPAC NameN'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine
SMILESCC1(C)c2ccccc2-c2c1ccc(Nc1ccc(C(NCc3ccccc3)NC(N)c3ccccc3)cc1)c2-c1ccccc1
InChIInChI=1S/C42H40N4/c1-42(2)35-21-13-12-20-34(35)39-36(42)26-27-37(38(39)30-16-8-4-9-17-30)45-33-24-22-32(23-25-33)41(44-28-29-14-6-3-7-15-29)46-40(43)31-18-10-5-11-19-31/h3-27,40-41,44-46H,28,43H2,1-2H3
InChIKeyGKJXBZVMUXQXQO-UHFFFAOYSA-N
XLogP9.44
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
CID 118534115
N'-[[9-(3-anilinonaphthalen-2-yl)-9-naphthalen-2-ylfluoren-2-yl]-[(4-phenylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 134304673
9,9-dimethyl-N-(2-phenylphenyl)fluoren-4-amine
CID 121358619
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 142567693
2-N-[6-[9,9-dimethyl-4-[2-(naphthalen-1-ylamino)anilino]fluoren-1-yl]-9,9-dimethylfluoren-4-yl]-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 134535870
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-1-(4-phenylphenyl)-9H-fluoren-4-amine
CID 154945422
4-[(9,9-dimethylfluoren-4-yl)amino]benzonitrile
CID 122666287
9,9-dimethyl-N-[4-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenyl]fluoren-4-amine
CID 177114163
CID 174016389
CID 174016389
1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249
9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]-3-phenylfluorene
CID 142294556
9,9-dimethyl-N-naphthalen-2-ylfluoren-4-amine
CID 118462698

Frequently Asked Questions

What is the IUPAC name of N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine (CID 118464318) is N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine is CC1(C)c2ccccc2-c2c1ccc(Nc1ccc(C(NCc3ccccc3)NC(N)c3ccccc3)cc1)c2-c1ccccc1.
What is the InChIKey of N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine?
The InChIKey is GKJXBZVMUXQXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4/c1-42(2)35-21-13-12-20-34(35)39-36(42)26-27-37(38(39)30-16-8-4-9-17-30)45-33-24-22-32(23-25-33)41(44-28-29-14-6-3-7-15-29)46-40(43)31-18-10-5-11-19-31/h3-27,40-41,44-46H,28,43H2,1-2H3.
What are the key properties of N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine?
N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine has a molecular weight of 600.81 g/mol, XLogP of 9.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine is sourced from PubChem (CID 118464318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).