6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine

C58H40N2 — CID 89187245

IUPAC6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESC1=Cc2c(N(c3ccccc3)c3cc4c5ccccc5c(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4c4ccccc34)cc3ccccc3c2CC1
InChIInChI=1S/C58H40N2/c1-3-21-41(22-4-1)59(55-35-39-19-7-9-25-43(39)45-27-11-15-31-49(45)55)57-37-53-48-30-14-18-34-52(48)58(38-54(53)47-29-13-17-33-51(47)57)60(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-16-32-50(46)56/h1-11,13-27,29-38H,12,28H2
InChIKeyTWFYSEVVMOLKPY-UHFFFAOYSA-N
MW764.97 g/mol
LogP16.50
Rot. Bonds6

About 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine

6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine (PubChem CID 89187245) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine.

Molecular Properties

Compound Name6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
PubChem CID89187245
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESC1=Cc2c(N(c3ccccc3)c3cc4c5ccccc5c(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4c4ccccc34)cc3ccccc3c2CC1
InChIInChI=1S/C58H40N2/c1-3-21-41(22-4-1)59(55-35-39-19-7-9-25-43(39)45-27-11-15-31-49(45)55)57-37-53-48-30-14-18-34-52(48)58(38-54(53)47-29-13-17-33-51(47)57)60(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-16-32-50(46)56/h1-11,13-27,29-38H,12,28H2
InChIKeyTWFYSEVVMOLKPY-UHFFFAOYSA-N
XLogP16.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 516.50
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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Related Compounds

12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
CID 89065106
11-N-(5,6-dihydrophenanthren-9-yl)-8,8,14,14,22,22-hexamethyl-5-N-phenanthren-9-yl-5-N,11-N-diphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
CID 89065373
N,N-diphenyl-3,4-dihydrochrysen-6-amine
CID 89056693
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
CID 89086165
9-N,10-N-di(phenanthren-9-yl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665524
4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263128
1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
CID 144658794
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-(4-phenanthren-9-ylphenyl)-10-phenyl-N-(3-phenylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran-5-amine
CID 167144656
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
9-N,15-N-diphenyl-9-N,15-N-bis(4-phenylphenyl)-12,12-bis(trimethyl-λ4-sulfanyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(21),2(11),3,5,7,9,13,15,17-nonaene-9,15-diamine
CID 144809799

Frequently Asked Questions

What is the IUPAC name of 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine?
The IUPAC name of 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine (CID 89187245) is 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine.
What is the SMILES notation for 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine?
The canonical SMILES for 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine is C1=Cc2c(N(c3ccccc3)c3cc4c5ccccc5c(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4c4ccccc34)cc3ccccc3c2CC1.
What is the InChIKey of 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine?
The InChIKey is TWFYSEVVMOLKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-3-21-41(22-4-1)59(55-35-39-19-7-9-25-43(39)45-27-11-15-31-49(45)55)57-37-53-48-30-14-18-34-52(48)58(38-54(53)47-29-13-17-33-51(47)57)60(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-16-32-50(46)56/h1-11,13-27,29-38H,12,28H2.
What are the key properties of 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine?
6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine has a molecular weight of 764.97 g/mol, XLogP of 16.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine is sourced from PubChem (CID 89187245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).