6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine

C42H28F2N2 — CID 58050655

IUPAC6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(F)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C42H28F2N2/c43-29-19-23-33(24-20-29)45(31-11-3-1-4-12-31)41-27-39-36-16-8-10-18-38(36)42(28-40(39)35-15-7-9-17-37(35)41)46(32-13-5-2-6-14-32)34-25-21-30(44)22-26-34/h1-28H
InChIKeyBBGDUPJYPTZUIY-UHFFFAOYSA-N
MW598.70 g/mol
LogP12.36
Rot. Bonds6

About 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine

6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine (PubChem CID 58050655) has the molecular formula C42H28F2N2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
PubChem CID58050655
Molecular FormulaC42H28F2N2
Molecular Weight598.70 g/mol
Exact Mass598.22
IUPAC Name6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(F)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C42H28F2N2/c43-29-19-23-33(24-20-29)45(31-11-3-1-4-12-31)41-27-39-36-16-8-10-18-38(36)42(28-40(39)35-15-7-9-17-37(35)41)46(32-13-5-2-6-14-32)34-25-21-30(44)22-26-34/h1-28H
InChIKeyBBGDUPJYPTZUIY-UHFFFAOYSA-N
XLogP12.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 512.36
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

ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
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-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
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
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine
CID 162551778
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
10-N-dibenzofuran-2-yl-10-N-(4-fluorophenyl)-3-N,3-N-diphenylphenanthrene-3,10-diamine
CID 170284135
4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[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 121476823
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
11-N,11-N,21-N,21-N-tetrakis(4-fluorophenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine
CID 155360667
3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine
CID 58370995

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine (CID 58050655) is 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine is Fc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(F)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
The InChIKey is BBGDUPJYPTZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F2N2/c43-29-19-23-33(24-20-29)45(31-11-3-1-4-12-31)41-27-39-36-16-8-10-18-38(36)42(28-40(39)35-15-7-9-17-37(35)41)46(32-13-5-2-6-14-32)34-25-21-30(44)22-26-34/h1-28H.
What are the key properties of 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine?
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine has a molecular weight of 598.70 g/mol, XLogP of 12.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine is sourced from PubChem (CID 58050655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).