N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

C49H32N2O — CID 129123794

IUPACN-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C49H32N2O/c1-3-13-33(14-4-1)36-17-11-19-39(31-36)51(40-20-12-18-37(32-40)34-15-5-2-6-16-34)38-27-25-35(26-28-38)48-44-30-29-42-41-21-8-10-24-46(41)52-49(42)47(44)43-22-7-9-23-45(43)50-48/h1-32H
InChIKeyQRZWOQMVFAGHHD-UHFFFAOYSA-N
MW664.81 g/mol
LogP13.76
Rot. Bonds6

About N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 129123794) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
PubChem CID129123794
Molecular FormulaC49H32N2O
Molecular Weight664.81 g/mol
Exact Mass664.25
IUPAC NameN-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C49H32N2O/c1-3-13-33(14-4-1)36-17-11-19-39(31-36)51(40-20-12-18-37(32-40)34-15-5-2-6-16-34)38-27-25-35(26-28-38)48-44-30-29-42-41-21-8-10-24-46(41)52-49(42)47(44)43-22-7-9-23-45(43)50-48/h1-32H
InChIKeyQRZWOQMVFAGHHD-UHFFFAOYSA-N
XLogP13.76
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?
The IUPAC name of N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (CID 129123794) is N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?
The canonical SMILES for N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?
The InChIKey is QRZWOQMVFAGHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-3-13-33(14-4-1)36-17-11-19-39(31-36)51(40-20-12-18-37(32-40)34-15-5-2-6-16-34)38-27-25-35(26-28-38)48-44-30-29-42-41-21-8-10-24-46(41)52-49(42)47(44)43-22-7-9-23-45(43)50-48/h1-32H.
What are the key properties of N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?
N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 664.81 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 129123794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).