N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine

C48H29NO2 — CID 167181679

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccccc3c12
InChIInChI=1S/C48H29NO2/c1-2-10-36-30(9-1)17-18-32-27-43(37-11-3-4-14-42(37)48(32)36)31-19-21-33(22-20-31)49(34-23-25-40-38-12-5-7-15-44(38)50-46(40)28-34)35-24-26-41-39-13-6-8-16-45(39)51-47(41)29-35/h1-29H
InChIKeyIZYANFJYZMBTTH-UHFFFAOYSA-N
MW651.77 g/mol
LogP14.08
Rot. Bonds4

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine (PubChem CID 167181679) has the molecular formula C48H29NO2 and a molecular weight of 651.77 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
PubChem CID167181679
Molecular FormulaC48H29NO2
Molecular Weight651.77 g/mol
Exact Mass651.22
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccccc3c12
InChIInChI=1S/C48H29NO2/c1-2-10-36-30(9-1)17-18-32-27-43(37-11-3-4-14-42(37)48(32)36)31-19-21-33(22-20-31)49(34-23-25-40-38-12-5-7-15-44(38)50-46(40)28-34)35-24-26-41-39-13-6-8-16-45(39)51-47(41)29-35/h1-29H
InChIKeyIZYANFJYZMBTTH-UHFFFAOYSA-N
XLogP14.08
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-3-yl-N-[4-(12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]dibenzofuran-3-amine
CID 177100430
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167184000
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yldibenzofuran-3-amine
CID 168809644
N-dibenzofuran-3-yl-N-(4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)dibenzofuran-3-amine
CID 170033287
3-[4-(9-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)phenyl]dibenzofuran
CID 121287519
N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 170137454
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 139363157
N-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087784
N-(4-chrysen-2-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 170137651
N-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087562

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine (CID 167181679) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine is c1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccccc3c12.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine?
The InChIKey is IZYANFJYZMBTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NO2/c1-2-10-36-30(9-1)17-18-32-27-43(37-11-3-4-14-42(37)48(32)36)31-19-21-33(22-20-31)49(34-23-25-40-38-12-5-7-15-44(38)50-46(40)28-34)35-24-26-41-39-13-6-8-16-45(39)51-47(41)29-35/h1-29H.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine has a molecular weight of 651.77 g/mol, XLogP of 14.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine is sourced from PubChem (CID 167181679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).