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

C40H25NO — CID 167087562

IUPACN-(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
SMILESc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3ccc4ccc5c6ccccc6ccc5c4c3c2)cc1
InChIInChI=1S/C40H25NO/c1-2-9-29(10-3-1)41(31-20-23-35-34-12-6-7-13-38(34)42-39(35)25-31)30-19-16-27-14-15-28-18-21-33-32-11-5-4-8-26(32)17-22-36(33)40(28)37(27)24-30/h1-25H
InChIKeyKBUDFZDSDAKPAH-UHFFFAOYSA-N
MW535.65 g/mol
LogP11.67
Rot. Bonds3

About 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

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 (PubChem CID 167087562) has the molecular formula C40H25NO and a molecular weight of 535.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167087562
Molecular FormulaC40H25NO
Molecular Weight535.65 g/mol
Exact Mass535.19
IUPAC NameN-(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
SMILESc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3ccc4ccc5c6ccccc6ccc5c4c3c2)cc1
InChIInChI=1S/C40H25NO/c1-2-9-29(10-3-1)41(31-20-23-35-34-12-6-7-13-38(34)42-39(35)25-31)30-19-16-27-14-15-28-18-21-33-32-11-5-4-8-26(32)17-22-36(33)40(28)37(27)24-30/h1-25H
InChIKeyKBUDFZDSDAKPAH-UHFFFAOYSA-N
XLogP11.67
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
CID 170410406
N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 170137454
N-(4-chrysen-2-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 170137651
1-N,10-N-di(dibenzofuran-3-yl)-1-N,10-N-diphenylchrysene-1,10-diamine
CID 170410635
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167181679
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3ccc4ccc5c6ccccc6ccc5c4c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is KBUDFZDSDAKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NO/c1-2-9-29(10-3-1)41(31-20-23-35-34-12-6-7-13-38(34)42-39(35)25-31)30-19-16-27-14-15-28-18-21-33-32-11-5-4-8-26(32)17-22-36(33)40(28)37(27)24-30/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 535.65 g/mol, XLogP of 11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167087562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).