ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine

C50H54N2 — CID 91063235

IUPACethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
SMILESCC.CC.CC.CC.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccccc4)cc3c3ccccc23)cc1
InChIInChI=1S/C42H30N2.4C2H6/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;4*1-2/h1-30H;4*1-2H3
InChIKeyNAZXTTXTNXDPLH-UHFFFAOYSA-N
MW683.00 g/mol
LogP16.19
Rot. Bonds6

About ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine

ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine (PubChem CID 91063235) has the molecular formula C50H54N2 and a molecular weight of 683.00 g/mol. Its IUPAC name is ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine.

Molecular Properties

Compound Nameethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
PubChem CID91063235
Molecular FormulaC50H54N2
Molecular Weight683.00 g/mol
Exact Mass682.43
IUPAC Nameethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
SMILESCC.CC.CC.CC.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccccc4)cc3c3ccccc23)cc1
InChIInChI=1S/C42H30N2.4C2H6/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;4*1-2/h1-30H;4*1-2H3
InChIKeyNAZXTTXTNXDPLH-UHFFFAOYSA-N
XLogP16.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 516.19
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

2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine
CID 58370995
6-N,12-N-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 86226207
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine
CID 166849711
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
CID 89107181
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165

Frequently Asked Questions

What is the IUPAC name of ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine?
The IUPAC name of ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine (CID 91063235) is ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine.
What is the SMILES notation for ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine?
The canonical SMILES for ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine is CC.CC.CC.CC.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccccc4)cc3c3ccccc23)cc1.
What is the InChIKey of ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine?
The InChIKey is NAZXTTXTNXDPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2.4C2H6/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;4*1-2/h1-30H;4*1-2H3.
What are the key properties of ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine?
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine has a molecular weight of 683.00 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine is sourced from PubChem (CID 91063235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).