10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one

C49H32N2O2 — CID 118248442

IUPAC10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2cc3c4ccccc4n(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c3cc12
InChIInChI=1S/C49H32N2O2/c52-49-45-32-47-44(31-43(45)42-19-8-10-21-48(42)53-49)41-18-7-9-20-46(41)51(47)40-17-11-16-39(30-40)50(37-26-22-35(23-27-37)33-12-3-1-4-13-33)38-28-24-36(25-29-38)34-14-5-2-6-15-34/h1-32H
InChIKeyIQRDPCLJLRIQRX-UHFFFAOYSA-N
MW680.81 g/mol
LogP12.85
Rot. Bonds6

About 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one

10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one (PubChem CID 118248442) has the molecular formula C49H32N2O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one.

Molecular Properties

Compound Name10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
PubChem CID118248442
Molecular FormulaC49H32N2O2
Molecular Weight680.81 g/mol
Exact Mass680.25
IUPAC Name10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2cc3c4ccccc4n(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c3cc12
InChIInChI=1S/C49H32N2O2/c52-49-45-32-47-44(31-43(45)42-19-8-10-21-48(42)53-49)41-18-7-9-20-46(41)51(47)40-17-11-16-39(30-40)50(37-26-22-35(23-27-37)33-12-3-1-4-13-33)38-28-24-36(25-29-38)34-14-5-2-6-15-34/h1-32H
InChIKeyIQRDPCLJLRIQRX-UHFFFAOYSA-N
XLogP12.85
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one with MolForge

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Related Compounds

N-(3-carbazol-9-ylphenyl)-N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-3-phenylaniline
CID 153314771
N-(3-carbazol-9-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)-3-(3-phenylphenyl)aniline
CID 153315131
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
CID 118248291
N-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(4-dibenzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 147399536
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 121260620
N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-3-yl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 153012599
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)aniline
CID 148685552
N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 153314610
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 118462582
N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085107
N-dibenzofuran-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-2-amine;4-phenyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-phenyl-4-(9-phenylcarbazol-3-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158933576
3-[3-[7-(N-phenylanilino)-9-(3-phenylphenyl)carbazol-3-yl]phenyl]xanthen-9-one
CID 142288894

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?
The IUPAC name of 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one (CID 118248442) is 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one.
What is the SMILES notation for 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?
The canonical SMILES for 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one is O=c1oc2ccccc2c2cc3c4ccccc4n(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c3cc12.
What is the InChIKey of 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?
The InChIKey is IQRDPCLJLRIQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2/c52-49-45-32-47-44(31-43(45)42-19-8-10-21-48(42)53-49)41-18-7-9-20-46(41)51(47)40-17-11-16-39(30-40)50(37-26-22-35(23-27-37)33-12-3-1-4-13-33)38-28-24-36(25-29-38)34-14-5-2-6-15-34/h1-32H.
What are the key properties of 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?
10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one has a molecular weight of 680.81 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one is sourced from PubChem (CID 118248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).