N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine

C76H53BrN8 — CID 160785700

IUPACN-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
SMILESBrc1ccc2ccc3c(N(c4ccccc4)c4ncccn4)ccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncccn5)ccc5ccc2c3c54)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H26N4.C26H16BrN3.C12H11N/c1-4-11-29(12-5-1)41(30-13-6-2-7-14-30)34-23-19-27-18-22-33-35(24-20-28-17-21-32(34)36(27)37(28)33)42(31-15-8-3-9-16-31)38-39-25-10-26-40-38;27-22-13-9-17-8-12-21-23(14-10-18-7-11-20(22)24(17)25(18)21)30(19-5-2-1-3-6-19)26-28-15-4-16-29-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-26H;1-16H;1-10,13H
InChIKeySBEHGEFPOJZVPR-UHFFFAOYSA-N
MW1158.22 g/mol
LogP21.35
Rot. Bonds11

About N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine

N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine (PubChem CID 160785700) has the molecular formula C76H53BrN8 and a molecular weight of 1158.22 g/mol. Its IUPAC name is N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound NameN-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
PubChem CID160785700
Molecular FormulaC76H53BrN8
Molecular Weight1158.22 g/mol
Exact Mass1156.36
IUPAC NameN-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
SMILESBrc1ccc2ccc3c(N(c4ccccc4)c4ncccn4)ccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncccn5)ccc5ccc2c3c54)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H26N4.C26H16BrN3.C12H11N/c1-4-11-29(12-5-1)41(30-13-6-2-7-14-30)34-23-19-27-18-22-33-35(24-20-28-17-21-32(34)36(27)37(28)33)42(31-15-8-3-9-16-31)38-39-25-10-26-40-38;27-22-13-9-17-8-12-21-23(14-10-18-7-11-20(22)24(17)25(18)21)30(19-5-2-1-3-6-19)26-28-15-4-16-29-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-26H;1-16H;1-10,13H
InChIKeySBEHGEFPOJZVPR-UHFFFAOYSA-N
XLogP21.35
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.22
LogP ≤ 521.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
bis(N,N-bis(4-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(8-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaene);bromomethane;bis(N,4-dimethyl-N-(4-methylphenyl)aniline);4-methyl-N-(4-methylphenyl)aniline;bis(N-methyl-N-phenylaniline);N-phenylaniline;bis(N,N,3,15-tetraphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine)
CID 158363856
6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
CID 160770294
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenoxy]ethoxy]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenoxy]ethoxy]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 157095416
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenyl]propan-2-yl]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]propan-2-yl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 160842359
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline
CID 90215363
methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium
CID 142343015

Frequently Asked Questions

What is the IUPAC name of N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine?
The IUPAC name of N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine (CID 160785700) is N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine.
What is the SMILES notation for N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine?
The canonical SMILES for N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine is Brc1ccc2ccc3c(N(c4ccccc4)c4ncccn4)ccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncccn5)ccc5ccc2c3c54)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine?
The InChIKey is SBEHGEFPOJZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4.C26H16BrN3.C12H11N/c1-4-11-29(12-5-1)41(30-13-6-2-7-14-30)34-23-19-27-18-22-33-35(24-20-28-17-21-32(34)36(27)37(28)33)42(31-15-8-3-9-16-31)38-39-25-10-26-40-38;27-22-13-9-17-8-12-21-23(14-10-18-7-11-20(22)24(17)25(18)21)30(19-5-2-1-3-6-19)26-28-15-4-16-29-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-26H;1-16H;1-10,13H.
What are the key properties of N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine?
N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine has a molecular weight of 1158.22 g/mol, XLogP of 21.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 160785700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).