12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine

C48H42N2 — CID 90869700

IUPAC12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESCCc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C48H42N2/c1-5-34-24-28-38(29-25-34)49(36-16-8-6-9-17-36)46-32-44-41-21-13-15-23-43(41)47(33-45(44)40-20-12-14-22-42(40)46)50(37-18-10-7-11-19-37)39-30-26-35(27-31-39)48(2,3)4/h6-33H,5H2,1-4H3
InChIKeyOLQFSPNBFZRGBU-UHFFFAOYSA-N
MW646.88 g/mol
LogP13.95
Rot. Bonds7

About 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine

12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine (PubChem CID 90869700) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine.

Molecular Properties

Compound Name12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
PubChem CID90869700
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC Name12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESCCc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C48H42N2/c1-5-34-24-28-38(29-25-34)49(36-16-8-6-9-17-36)46-32-44-41-21-13-15-23-43(41)47(33-45(44)40-20-12-14-22-42(40)46)50(37-18-10-7-11-19-37)39-30-26-35(27-31-39)48(2,3)4/h6-33H,5H2,1-4H3
InChIKeyOLQFSPNBFZRGBU-UHFFFAOYSA-N
XLogP13.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 513.95
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

N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360263
9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine
CID 59805296
4-tert-butyl-N,N-diphenylaniline
CID 11312667
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
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
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609

Frequently Asked Questions

What is the IUPAC name of 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The IUPAC name of 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine (CID 90869700) is 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine.
What is the SMILES notation for 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The canonical SMILES for 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine is CCc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The InChIKey is OLQFSPNBFZRGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2/c1-5-34-24-28-38(29-25-34)49(36-16-8-6-9-17-36)46-32-44-41-21-13-15-23-43(41)47(33-45(44)40-20-12-14-22-42(40)46)50(37-18-10-7-11-19-37)39-30-26-35(27-31-39)48(2,3)4/h6-33H,5H2,1-4H3.
What are the key properties of 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine has a molecular weight of 646.88 g/mol, XLogP of 13.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine is sourced from PubChem (CID 90869700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).