N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine

C48H31NO — CID 171433613

IUPACN-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(oc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H
InChIKeyDEOZWESHOGGMIU-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

About N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine

N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 171433613) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
PubChem CID171433613
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(oc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H
InChIKeyDEOZWESHOGGMIU-UHFFFAOYSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.85
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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N,N-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-2-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?
The IUPAC name of N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine (CID 171433613) is N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine.
What is the SMILES notation for N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?
The canonical SMILES for N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(oc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)cc2)cc1.
What is the InChIKey of N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?
The InChIKey is DEOZWESHOGGMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H.
What are the key properties of N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?
N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 171433613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).