N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine

C42H27N3 — CID 118312558

IUPACN-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(N(c4ccccc4)c4cncnc4)c4cccc-3c24)cc1
InChIInChI=1S/C42H27N3/c1-4-13-28(14-5-1)38-32-19-10-11-20-33(32)39(29-15-6-2-7-16-29)42-36-23-24-37(34-21-12-22-35(40(34)36)41(38)42)45(30-17-8-3-9-18-30)31-25-43-27-44-26-31/h1-27H
InChIKeyHZZHHIQFZANKSW-UHFFFAOYSA-N
MW573.70 g/mol
LogP11.23
Rot. Bonds5

About N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine

N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine (PubChem CID 118312558) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine.

Molecular Properties

Compound NameN-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine
PubChem CID118312558
Molecular FormulaC42H27N3
Molecular Weight573.70 g/mol
Exact Mass573.22
IUPAC NameN-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(N(c4ccccc4)c4cncnc4)c4cccc-3c24)cc1
InChIInChI=1S/C42H27N3/c1-4-13-28(14-5-1)38-32-19-10-11-20-33(32)39(29-15-6-2-7-16-29)42-36-23-24-37(34-21-12-22-35(40(34)36)41(38)42)45(30-17-8-3-9-18-30)31-25-43-27-44-26-31/h1-27H
InChIKeyHZZHHIQFZANKSW-UHFFFAOYSA-N
XLogP11.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7,10-diphenylfluoranthen-3-yl)-N,7,10-triphenylfluoranthen-3-amine
CID 67365900
2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine
CID 90194191
N,N-diphenyl-5-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-19-amine
CID 156512724
ethane;N-[4-[4-(N-fluoranthen-3-ylanilino)phenyl]phenyl]-N-phenylfluoranthen-3-amine
CID 91567047
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
N-(4-methoxyphenyl)-10-[4-[3-(N-(4-methoxyphenyl)anilino)-12-phenylacenaphthyleno[1,2-b][1,8]naphthyridin-10-yl]naphthalen-1-yl]-N,12-diphenylacenaphthyleno[1,2-b][1,8]naphthyridin-3-amine
CID 163889397
N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-N-naphthalen-1-yl-6-[3-[3-[naphthalen-1-yl(pyridin-4-yl)amino]phenyl]-7,12-diphenylbenzo[k]fluoranthen-9-yl]pyridin-3-amine
CID 134387092
N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-4-[7,12-diphenyl-4-[3-(N-quinolin-8-ylanilino)phenyl]benzo[k]fluoranthen-9-yl]-N-phenylisoquinolin-8-amine
CID 134387015
2-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155304911
N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
CID 146509754
N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine
CID 162774273

Frequently Asked Questions

What is the IUPAC name of N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine?
The IUPAC name of N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine (CID 118312558) is N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine.
What is the SMILES notation for N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine?
The canonical SMILES for N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(N(c4ccccc4)c4cncnc4)c4cccc-3c24)cc1.
What is the InChIKey of N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine?
The InChIKey is HZZHHIQFZANKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-4-13-28(14-5-1)38-32-19-10-11-20-33(32)39(29-15-6-2-7-16-29)42-36-23-24-37(34-21-12-22-35(40(34)36)41(38)42)45(30-17-8-3-9-18-30)31-25-43-27-44-26-31/h1-27H.
What are the key properties of N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine?
N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine has a molecular weight of 573.70 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine is sourced from PubChem (CID 118312558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).