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

C52H31NO2 — CID 177100430

IUPACN-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
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccc4ccccc4c3c12
InChIInChI=1S/C52H31NO2/c1-3-11-39-32(9-1)17-18-35-29-46(45-26-21-33-10-2-4-12-40(33)52(45)51(35)39)34-19-22-36(23-20-34)53(37-24-27-43-41-13-5-7-15-47(41)54-49(43)30-37)38-25-28-44-42-14-6-8-16-48(42)55-50(44)31-38/h1-31H
InChIKeyTWHFEVFJALVODR-UHFFFAOYSA-N
MW701.83 g/mol
LogP15.23
Rot. Bonds4

About 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

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 (PubChem CID 177100430) has the molecular formula C52H31NO2 and a molecular weight of 701.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID177100430
Molecular FormulaC52H31NO2
Molecular Weight701.83 g/mol
Exact Mass701.24
IUPAC NameN-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
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccc4ccccc4c3c12
InChIInChI=1S/C52H31NO2/c1-3-11-39-32(9-1)17-18-35-29-46(45-26-21-33-10-2-4-12-40(33)52(45)51(35)39)34-19-22-36(23-20-34)53(37-24-27-43-41-13-5-7-15-47(41)54-49(43)30-37)38-25-28-44-42-14-6-8-16-48(42)55-50(44)31-38/h1-31H
InChIKeyTWHFEVFJALVODR-UHFFFAOYSA-N
XLogP15.23
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 515.23
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-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167181679
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669
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-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-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 139363157
N-naphthalen-1-yl-7-(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 177100644
N-(4-chrysen-2-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 170137651
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(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)phenyl]-3-phenylaniline
CID 177100631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4ccccc45)cc3)c3ccc4ccccc4c3c12.
What is the InChIKey of 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?
The InChIKey is TWHFEVFJALVODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO2/c1-3-11-39-32(9-1)17-18-35-29-46(45-26-21-33-10-2-4-12-40(33)52(45)51(35)39)34-19-22-36(23-20-34)53(37-24-27-43-41-13-5-7-15-47(41)54-49(43)30-37)38-25-28-44-42-14-6-8-16-48(42)55-50(44)31-38/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 701.83 g/mol, XLogP of 15.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).