N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine

C50H33NO — CID 170779319

IUPACN-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccc(N(c3ccccc3)c3c4ccc5ccccc5c4cc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C50H33NO/c1-3-15-34(16-4-1)39-20-9-11-23-42(39)43-24-12-10-21-40(43)36-27-30-38(31-28-36)51(37-18-5-2-6-19-37)49-45-32-29-35-17-7-8-22-41(35)46(45)33-47-44-25-13-14-26-48(44)52-50(47)49/h1-33H
InChIKeyUBXNKJOIBXECDS-UHFFFAOYSA-N
MW663.82 g/mol
LogP14.36
Rot. Bonds6

About N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine

N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine (PubChem CID 170779319) has the molecular formula C50H33NO and a molecular weight of 663.82 g/mol. Its IUPAC name is N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine
PubChem CID170779319
Molecular FormulaC50H33NO
Molecular Weight663.82 g/mol
Exact Mass663.26
IUPAC NameN-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccc(N(c3ccccc3)c3c4ccc5ccccc5c4cc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C50H33NO/c1-3-15-34(16-4-1)39-20-9-11-23-42(39)43-24-12-10-21-40(43)36-27-30-38(31-28-36)51(37-18-5-2-6-19-37)49-45-32-29-35-17-7-8-22-41(35)46(45)33-47-44-25-13-14-26-48(44)52-50(47)49/h1-33H
InChIKeyUBXNKJOIBXECDS-UHFFFAOYSA-N
XLogP14.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 514.36
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

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4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine?
The IUPAC name of N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine (CID 170779319) is N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine.
What is the SMILES notation for N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine?
The canonical SMILES for N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine is c1ccc(-c2ccccc2-c2ccccc2-c2ccc(N(c3ccccc3)c3c4ccc5ccccc5c4cc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine?
The InChIKey is UBXNKJOIBXECDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO/c1-3-15-34(16-4-1)39-20-9-11-23-42(39)43-24-12-10-21-40(43)36-27-30-38(31-28-36)51(37-18-5-2-6-19-37)49-45-32-29-35-17-7-8-22-41(35)46(45)33-47-44-25-13-14-26-48(44)52-50(47)49/h1-33H.
What are the key properties of N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine?
N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine has a molecular weight of 663.82 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine is sourced from PubChem (CID 170779319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).