N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine

C36H23NO — CID 169060573

IUPACN-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4oc5cccc6c7ccccc7c(c3)c4c56)cc2)cc1
InChIInChI=1S/C36H23NO/c1-3-10-24(11-4-1)25-18-20-27(21-19-25)37(26-12-5-2-6-13-26)28-22-32-30-15-8-7-14-29(30)31-16-9-17-33-35(31)36(32)34(23-28)38-33/h1-23H
InChIKeyICEGGURJSYCZNJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP10.47
Rot. Bonds4

About N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine

N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine (PubChem CID 169060573) has the molecular formula C36H23NO and a molecular weight of 485.59 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine
PubChem CID169060573
Molecular FormulaC36H23NO
Molecular Weight485.59 g/mol
Exact Mass485.18
IUPAC NameN-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4oc5cccc6c7ccccc7c(c3)c4c56)cc2)cc1
InChIInChI=1S/C36H23NO/c1-3-10-24(11-4-1)25-18-20-27(21-19-25)37(26-12-5-2-6-13-26)28-22-32-30-15-8-7-14-29(30)31-16-9-17-33-35(31)36(32)34(23-28)38-33/h1-23H
InChIKeyICEGGURJSYCZNJ-UHFFFAOYSA-N
XLogP10.47
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 510.47
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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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine (CID 169060573) is N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4oc5cccc6c7ccccc7c(c3)c4c56)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine?
The InChIKey is ICEGGURJSYCZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NO/c1-3-10-24(11-4-1)25-18-20-27(21-19-25)37(26-12-5-2-6-13-26)28-22-32-30-15-8-7-14-29(30)31-16-9-17-33-35(31)36(32)34(23-28)38-33/h1-23H.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine?
N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine has a molecular weight of 485.59 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine is sourced from PubChem (CID 169060573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).