3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

C51H38N2O — CID 170657015

IUPAC3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccc(-c3cccc(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)c3)cc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C51H38N2O/c1-51(2)44-31-28-40(34-47(44)53-46-23-9-10-24-48(46)54-49-25-13-22-45(51)50(49)53)38-17-11-16-37(32-38)39-18-12-21-43(33-39)52(41-19-7-4-8-20-41)42-29-26-36(27-30-42)35-14-5-3-6-15-35/h3-34H,1-2H3
InChIKeyVYVWFGUQOPLDOZ-UHFFFAOYSA-N
MW694.88 g/mol
LogP14.37
Rot. Bonds6

About 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 170657015) has the molecular formula C51H38N2O and a molecular weight of 694.88 g/mol. Its IUPAC name is 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
PubChem CID170657015
Molecular FormulaC51H38N2O
Molecular Weight694.88 g/mol
Exact Mass694.30
IUPAC Name3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccc(-c3cccc(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)c3)cc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C51H38N2O/c1-51(2)44-31-28-40(34-47(44)53-46-23-9-10-24-48(46)54-49-25-13-22-45(51)50(49)53)38-17-11-16-37(32-38)39-18-12-21-43(33-39)52(41-19-7-4-8-20-41)42-29-26-36(27-30-42)35-14-5-3-6-15-35/h3-34H,1-2H3
InChIKeyVYVWFGUQOPLDOZ-UHFFFAOYSA-N
XLogP14.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

4-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N,N-diphenylaniline
CID 170656809
14,14-dimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656714
18-[3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)-5-phenylphenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951184
N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170656216
14,14-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656962
3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 170656822
14,14-dimethyl-N-naphthalen-2-yl-18-phenyl-N-(3-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 170656195
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973
3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157154846
N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 170656832
N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170657044
N,N-bis(4-phenylphenyl)-3-(3,14,14-trimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)aniline
CID 170656188

Frequently Asked Questions

What is the IUPAC name of 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (CID 170657015) is 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is CC1(C)c2ccc(-c3cccc(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)c3)cc2N2c3ccccc3Oc3cccc1c32.
What is the InChIKey of 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is VYVWFGUQOPLDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2O/c1-51(2)44-31-28-40(34-47(44)53-46-23-9-10-24-48(46)54-49-25-13-22-45(51)50(49)53)38-17-11-16-37(32-38)39-18-12-21-43(33-39)52(41-19-7-4-8-20-41)42-29-26-36(27-30-42)35-14-5-3-6-15-35/h3-34H,1-2H3.
What are the key properties of 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 694.88 g/mol, XLogP of 14.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170657015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).