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

C52H31NO — CID 167412569

IUPACN-(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
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cc3cccc4c5cccc6ccc7cccc(c8cccc2c8c34)c7c65)cc1
InChIInChI=1S/C52H31NO/c1-2-13-37(14-3-1)53(38-27-24-32(25-28-38)35-26-29-40-39-15-4-5-21-47(39)54-48(40)31-35)46-30-36-12-8-18-42-41-16-6-10-33-22-23-34-11-7-17-43(50(34)49(33)41)44-19-9-20-45(46)52(44)51(36)42/h1-31H/b42-41-,44-43-
InChIKeyPDNFRBXYMFNQDA-KDIVXAAYSA-N
MW685.83 g/mol
LogP15.08
Rot. Bonds4

About 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

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 (PubChem CID 167412569) has the molecular formula C52H31NO and a molecular weight of 685.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167412569
Molecular FormulaC52H31NO
Molecular Weight685.83 g/mol
Exact Mass685.24
IUPAC NameN-(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
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cc3cccc4c5cccc6ccc7cccc(c8cccc2c8c34)c7c65)cc1
InChIInChI=1S/C52H31NO/c1-2-13-37(14-3-1)53(38-27-24-32(25-28-38)35-26-29-40-39-15-4-5-21-47(39)54-48(40)31-35)46-30-36-12-8-18-42-41-16-6-10-33-22-23-34-11-7-17-43(50(34)49(33)41)44-19-9-20-45(46)52(44)51(36)42/h1-31H/b42-41-,44-43-
InChIKeyPDNFRBXYMFNQDA-KDIVXAAYSA-N
XLogP15.08
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(3-phenylphenyl)dibenzofuran-3-amine
CID 177100565
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-(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
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167411039
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]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-tetradecaen-19-amine
CID 167411842
N-(4-dibenzofuran-3-ylphenyl)-4-naphthalen-2-yl-N-phenylaniline
CID 166974853
N-(4-dibenzofuran-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-10-amine
CID 168804046
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324392
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 167324119
N-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177100194
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)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-tetradecaen-19-amine
CID 167412293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cc3cccc4c5cccc6ccc7cccc(c8cccc2c8c34)c7c65)cc1.
What is the InChIKey of 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?
The InChIKey is PDNFRBXYMFNQDA-KDIVXAAYSA-N. The full InChI is InChI=1S/C52H31NO/c1-2-13-37(14-3-1)53(38-27-24-32(25-28-38)35-26-29-40-39-15-4-5-21-47(39)54-48(40)31-35)46-30-36-12-8-18-42-41-16-6-10-33-22-23-34-11-7-17-43(50(34)49(33)41)44-19-9-20-45(46)52(44)51(36)42/h1-31H/b42-41-,44-43-.
What are the key properties of 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?
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 has a molecular weight of 685.83 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167412569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).