12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine

C42H34N2 — CID 89065106

IUPAC12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
SMILESC1=CCCC(N(c2ccccc2)c2cc3c(cc(N(c4ccccc4)c4ccccc4)c4ccccc43)c3c2C=CCC3)=C1
InChIInChI=1S/C42H34N2/c1-5-17-31(18-6-1)43(32-19-7-2-8-20-32)41-29-39-36-26-14-16-28-38(36)42(30-40(39)35-25-13-15-27-37(35)41)44(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-11,13,15-23,25,27-30H,12,14,24,26H2
InChIKeyZLNHJHVPWZFREW-UHFFFAOYSA-N
MW566.75 g/mol
LogP11.79
Rot. Bonds6

About 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine

12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine (PubChem CID 89065106) has the molecular formula C42H34N2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine.

Molecular Properties

Compound Name12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
PubChem CID89065106
Molecular FormulaC42H34N2
Molecular Weight566.75 g/mol
Exact Mass566.27
IUPAC Name12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
SMILESC1=CCCC(N(c2ccccc2)c2cc3c(cc(N(c4ccccc4)c4ccccc4)c4ccccc43)c3c2C=CCC3)=C1
InChIInChI=1S/C42H34N2/c1-5-17-31(18-6-1)43(32-19-7-2-8-20-32)41-29-39-36-26-14-16-28-38(36)42(30-40(39)35-25-13-15-27-37(35)41)44(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-11,13,15-23,25,27-30H,12,14,24,26H2
InChIKeyZLNHJHVPWZFREW-UHFFFAOYSA-N
XLogP11.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine?
The IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine (CID 89065106) is 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine.
What is the SMILES notation for 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine?
The canonical SMILES for 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine is C1=CCCC(N(c2ccccc2)c2cc3c(cc(N(c4ccccc4)c4ccccc4)c4ccccc43)c3c2C=CCC3)=C1.
What is the InChIKey of 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine?
The InChIKey is ZLNHJHVPWZFREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2/c1-5-17-31(18-6-1)43(32-19-7-2-8-20-32)41-29-39-36-26-14-16-28-38(36)42(30-40(39)35-25-13-15-27-37(35)41)44(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-11,13,15-23,25,27-30H,12,14,24,26H2.
What are the key properties of 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine?
12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine has a molecular weight of 566.75 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine is sourced from PubChem (CID 89065106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).