3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine

C39H33N7 — CID 155316652

IUPAC3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine
SMILES[H]/N=C1\C=CC=C\C1=N\Nc1cccc(N(c2cccc(N/N=C3/C=CC=C/C3=N\[H])c2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
InChIInChI=1S/C39H33N7/c1-39(2)33-16-4-3-15-31(33)32-22-21-30(25-34(32)39)46(28-13-9-11-26(23-28)42-44-37-19-7-5-17-35(37)40)29-14-10-12-27(24-29)43-45-38-20-8-6-18-36(38)41/h3-25,40-43H,1-2H3/b40-35+,41-36+,44-37-,45-38-
InChIKeyWLROSJDYWYKQRO-HHNXAGOESA-N
MW599.74 g/mol
LogP9.29
Rot. Bonds7

About 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine

3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine (PubChem CID 155316652) has the molecular formula C39H33N7 and a molecular weight of 599.74 g/mol. Its IUPAC name is 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine
PubChem CID155316652
Molecular FormulaC39H33N7
Molecular Weight599.74 g/mol
Exact Mass599.28
IUPAC Name3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine
SMILES[H]/N=C1\C=CC=C\C1=N\Nc1cccc(N(c2cccc(N/N=C3/C=CC=C/C3=N\[H])c2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
InChIInChI=1S/C39H33N7/c1-39(2)33-16-4-3-15-31(33)32-22-21-30(25-34(32)39)46(28-13-9-11-26(23-28)42-44-37-19-7-5-17-35(37)40)29-14-10-12-27(24-29)43-45-38-20-8-6-18-36(38)41/h3-25,40-43H,1-2H3/b40-35+,41-36+,44-37-,45-38-
InChIKeyWLROSJDYWYKQRO-HHNXAGOESA-N
XLogP9.29
TPSA99.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

3-N-(3,4-diphenylphenyl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine
CID 155316648
N-[1-[3-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1,3,3-trimethyl-2H-inden-5-yl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 146434387
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
N-(9,9-dimethylfluoren-2-yl)-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 129118409
N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786

Frequently Asked Questions

What is the IUPAC name of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine (CID 155316652) is 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine is [H]/N=C1\C=CC=C\C1=N\Nc1cccc(N(c2cccc(N/N=C3/C=CC=C/C3=N\[H])c2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1.
What is the InChIKey of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine?
The InChIKey is WLROSJDYWYKQRO-HHNXAGOESA-N. The full InChI is InChI=1S/C39H33N7/c1-39(2)33-16-4-3-15-31(33)32-22-21-30(25-34(32)39)46(28-13-9-11-26(23-28)42-44-37-19-7-5-17-35(37)40)29-14-10-12-27(24-29)43-45-38-20-8-6-18-36(38)41/h3-25,40-43H,1-2H3/b40-35+,41-36+,44-37-,45-38-.
What are the key properties of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine?
3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine has a molecular weight of 599.74 g/mol, XLogP of 9.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-N-[3-[(2Z)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]benzene-1,3-diamine is sourced from PubChem (CID 155316652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).