N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine

C50H33NO — CID 176766273

IUPACN-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C50H33NO/c1-4-12-34(13-5-1)38-25-29-43(45(30-38)35-14-6-2-7-15-35)36-22-26-41(27-23-36)51(40-16-8-3-9-17-40)42-28-24-37-20-21-39-31-50-48(33-47(39)46(37)32-42)44-18-10-11-19-49(44)52-50/h1-33H
InChIKeyCCZPTQHVYAKSRI-UHFFFAOYSA-N
MW663.82 g/mol
LogP14.36
Rot. Bonds6

About N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine

N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine (PubChem CID 176766273) has the molecular formula C50H33NO and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine.

Molecular Properties

Compound NameN-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
PubChem CID176766273
Molecular FormulaC50H33NO
Molecular Weight663.82 g/mol
Exact Mass663.26
IUPAC NameN-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C50H33NO/c1-4-12-34(13-5-1)38-25-29-43(45(30-38)35-14-6-2-7-15-35)36-22-26-41(27-23-36)51(40-16-8-3-9-17-40)42-28-24-37-20-21-39-31-50-48(33-47(39)46(37)32-42)44-18-10-11-19-49(44)52-50/h1-33H
InChIKeyCCZPTQHVYAKSRI-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

N-[4-(3,4-diphenylphenyl)-3-phenylphenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 176766295
N-(3-dibenzofuran-2-yl-4-phenylphenyl)-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 176766371
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171607675
N-phenyl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171607647
N-(3-naphthalen-2-yl-4-phenylphenyl)-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 176766345
N-phenyl-N-[3-(2-phenylphenyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779110
N-(2,4-diphenylphenyl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779551
N-(6-phenylnaphthalen-2-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779368
1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 170779603
3-[4-[2,4-di(dibenzofuran-2-yl)phenyl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 121449953
N-(3,4-diphenylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 177081030
3-dibenzofuran-2-yl-N-[4-(2,5-diphenylphenyl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 170535101

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The IUPAC name of N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine (CID 176766273) is N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine.
What is the SMILES notation for N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The canonical SMILES for N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)cc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The InChIKey is CCZPTQHVYAKSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO/c1-4-12-34(13-5-1)38-25-29-43(45(30-38)35-14-6-2-7-15-35)36-22-26-41(27-23-36)51(40-16-8-3-9-17-40)42-28-24-37-20-21-39-31-50-48(33-47(39)46(37)32-42)44-18-10-11-19-49(44)52-50/h1-33H.
What are the key properties of N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-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-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine is sourced from PubChem (CID 176766273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).