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

C58H37NO — CID 177100631

IUPACN-(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
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4ccc4ccc6ccccc6c45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C58H37NO/c1-2-13-38(14-3-1)42-17-10-19-46(35-42)59(47-20-11-18-43(36-47)49-24-12-26-55-57(49)52-23-8-9-25-54(52)60-55)45-32-29-40(30-33-45)53-37-44-16-5-7-22-50(44)58-51(53)34-31-41-28-27-39-15-4-6-21-48(39)56(41)58/h1-37H
InChIKeyPEORRZLRQRFDSS-UHFFFAOYSA-N
MW763.94 g/mol
LogP16.67
Rot. Bonds6

About 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

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 (PubChem CID 177100631) has the molecular formula C58H37NO and a molecular weight of 763.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID177100631
Molecular FormulaC58H37NO
Molecular Weight763.94 g/mol
Exact Mass763.29
IUPAC NameN-(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
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4ccc4ccc6ccccc6c45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C58H37NO/c1-2-13-38(14-3-1)42-17-10-19-46(35-42)59(47-20-11-18-43(36-47)49-24-12-26-55-57(49)52-23-8-9-25-54(52)60-55)45-32-29-40(30-33-45)53-37-44-16-5-7-22-50(44)58-51(53)34-31-41-28-27-39-15-4-6-21-48(39)56(41)58/h1-37H
InChIKeyPEORRZLRQRFDSS-UHFFFAOYSA-N
XLogP16.67
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810252
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 170535097
3-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-2-ylphenyl)phenyl]aniline
CID 176810726
3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810427
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3-(4-phenanthren-2-ylphenyl)aniline
CID 176810219
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 142614686
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(4-phenanthren-1-ylphenyl)aniline
CID 176810245
N-(3-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
CID 176810248
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810276
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-4-amine
CID 170229719
N-(3-dibenzofuran-1-ylphenyl)-N,3-bis(4-naphthalen-2-ylphenyl)aniline
CID 176810568
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4ccc4ccc6ccccc6c45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is PEORRZLRQRFDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO/c1-2-13-38(14-3-1)42-17-10-19-46(35-42)59(47-20-11-18-43(36-47)49-24-12-26-55-57(49)52-23-8-9-25-54(52)60-55)45-32-29-40(30-33-45)53-37-44-16-5-7-22-50(44)58-51(53)34-31-41-28-27-39-15-4-6-21-48(39)56(41)58/h1-37H.
What are the key properties of 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?
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 has a molecular weight of 763.94 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177100631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).