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

C45H34N2O — CID 170656822

IUPAC3-(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
SMILESCC1(C)c2ccccc2N2c3ccccc3Oc3c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)ccc1c32
InChIInChI=1S/C45H34N2O/c1-45(2)38-20-9-10-21-40(38)47-41-22-11-12-23-42(41)48-44-37(28-29-39(45)43(44)47)33-16-13-19-36(30-33)46(34-17-7-4-8-18-34)35-26-24-32(25-27-35)31-14-5-3-6-15-31/h3-30H,1-2H3
InChIKeyFHAUJGIZDILUTG-UHFFFAOYSA-N
MW618.78 g/mol
LogP12.71
Rot. Bonds5

About 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

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 (PubChem CID 170656822) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170656822
Molecular FormulaC45H34N2O
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC Name3-(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
SMILESCC1(C)c2ccccc2N2c3ccccc3Oc3c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)ccc1c32
InChIInChI=1S/C45H34N2O/c1-45(2)38-20-9-10-21-40(38)47-41-22-11-12-23-42(41)48-44-37(28-29-39(45)43(44)47)33-16-13-19-36(30-33)46(34-17-7-4-8-18-34)35-26-24-32(25-27-35)31-14-5-3-6-15-31/h3-30H,1-2H3
InChIKeyFHAUJGIZDILUTG-UHFFFAOYSA-N
XLogP12.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
9,9-dimethyl-N-phenyl-N-[4-(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),15,17,19-nonaen-10-yl)phenyl]fluoren-2-amine
CID 170656574
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
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
N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-N-naphthalen-2-yl-10-phenyl-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 170656492
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
14,14-dimethyl-N-phenyl-N-(9,9'-spirobi[fluorene]-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 170656265
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973
14,14-dimethyl-N-phenyl-N-(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-amine
CID 170656393
8,8,14,14-tetramethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)-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-amine
CID 70892954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2N2c3ccccc3Oc3c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)ccc1c32.
What is the InChIKey of 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?
The InChIKey is FHAUJGIZDILUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-45(2)38-20-9-10-21-40(38)47-41-22-11-12-23-42(41)48-44-37(28-29-39(45)43(44)47)33-16-13-19-36(30-33)46(34-17-7-4-8-18-34)35-26-24-32(25-27-35)31-14-5-3-6-15-31/h3-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 618.78 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170656822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).