4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine

C42H26N4O2 — CID 174313126

IUPAC4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine
SMILESc1ccc(N(c2nc3ccccc3o2)c2cc3cccc4c(N(c5ccccc5)c5nc6ccccc6o5)cc5cccc2c5c34)cc1
InChIInChI=1S/C42H26N4O2/c1-3-15-29(16-4-1)45(41-43-33-21-7-9-23-37(33)47-41)35-25-27-13-12-20-32-36(26-28-14-11-19-31(35)39(28)40(27)32)46(30-17-5-2-6-18-30)42-44-34-22-8-10-24-38(34)48-42/h1-26H
InChIKeyRGCOJTXQPAVWLE-UHFFFAOYSA-N
MW618.70 g/mol
LogP11.81
Rot. Bonds6

About 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine

4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine (PubChem CID 174313126) has the molecular formula C42H26N4O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine
PubChem CID174313126
Molecular FormulaC42H26N4O2
Molecular Weight618.70 g/mol
Exact Mass618.21
IUPAC Name4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine
SMILESc1ccc(N(c2nc3ccccc3o2)c2cc3cccc4c(N(c5ccccc5)c5nc6ccccc6o5)cc5cccc2c5c34)cc1
InChIInChI=1S/C42H26N4O2/c1-3-15-29(16-4-1)45(41-43-33-21-7-9-23-37(33)47-41)35-25-27-13-12-20-32-36(26-28-14-11-19-31(35)39(28)40(27)32)46(30-17-5-2-6-18-30)42-44-34-22-8-10-24-38(34)48-42/h1-26H
InChIKeyRGCOJTXQPAVWLE-UHFFFAOYSA-N
XLogP11.81
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195
N-phenyl-N-triphenylen-2-yl-1,3-benzoxazol-2-amine
CID 166918292
N-dibenzothiophen-4-yl-N-phenyl-1,3-benzoxazol-2-amine
CID 166918024
4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine
CID 59309001
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
N-(4-dibenzofuran-3-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412569
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
N-[2,5-diphenyl-3-[6-(N-phenylanilino)dibenzofuran-3-yl]phenyl]-N-phenyl-1,3-benzoxazol-2-amine
CID 164805613
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 167184163
N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine?
The IUPAC name of 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine (CID 174313126) is 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine is c1ccc(N(c2nc3ccccc3o2)c2cc3cccc4c(N(c5ccccc5)c5nc6ccccc6o5)cc5cccc2c5c34)cc1.
What is the InChIKey of 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine?
The InChIKey is RGCOJTXQPAVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O2/c1-3-15-29(16-4-1)45(41-43-33-21-7-9-23-37(33)47-41)35-25-27-13-12-20-32-36(26-28-14-11-19-31(35)39(28)40(27)32)46(30-17-5-2-6-18-30)42-44-34-22-8-10-24-38(34)48-42/h1-26H.
What are the key properties of 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine?
4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine has a molecular weight of 618.70 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine is sourced from PubChem (CID 174313126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).