14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine

C47H34N2O — CID 170657006

IUPAC14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)ccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C47H34N2O/c1-47(2)39-19-12-22-45-46(39)49(42-20-10-11-21-44(42)50-45)41-28-27-35(30-40(41)47)48(34-25-23-32(24-26-34)31-13-4-3-5-14-31)43-29-33-15-6-7-16-36(33)37-17-8-9-18-38(37)43/h3-30H,1-2H3
InChIKeyWUZLEWDJTQJTKL-UHFFFAOYSA-N
MW642.80 g/mol
LogP13.34
Rot. Bonds4

About 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine

14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine (PubChem CID 170657006) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine.

Molecular Properties

Compound Name14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine
PubChem CID170657006
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)ccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C47H34N2O/c1-47(2)39-19-12-22-45-46(39)49(42-20-10-11-21-44(42)50-45)41-28-27-35(30-40(41)47)48(34-25-23-32(24-26-34)31-13-4-3-5-14-31)43-29-33-15-6-7-16-36(33)37-17-8-9-18-38(37)43/h3-30H,1-2H3
InChIKeyWUZLEWDJTQJTKL-UHFFFAOYSA-N
XLogP13.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine with MolForge

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Related Compounds

14,14-dimethyl-N-naphthalen-1-yl-N-(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-17-amine
CID 170656255
18,18-dimethyl-N-phenanthren-9-yl-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine
CID 170656323
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-[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,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
N-(4-phenylphenyl)-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(20),16,18-nonaen-17-yl)phenyl]naphthalen-1-amine
CID 170656499
N-[4-(18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-21-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 170656581
8,8,14,14-tetramethyl-N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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 70892813
18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine
CID 170656690
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-naphthalen-2-yl-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 170656648
N-[4-(18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-21-yl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 170656276

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine?
The IUPAC name of 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine (CID 170657006) is 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine.
What is the SMILES notation for 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine?
The canonical SMILES for 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine is CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)ccc2N2c3ccccc3Oc3cccc1c32.
What is the InChIKey of 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine?
The InChIKey is WUZLEWDJTQJTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O/c1-47(2)39-19-12-22-45-46(39)49(42-20-10-11-21-44(42)50-45)41-28-27-35(30-40(41)47)48(34-25-23-32(24-26-34)31-13-4-3-5-14-31)43-29-33-15-6-7-16-36(33)37-17-8-9-18-38(37)43/h3-30H,1-2H3.
What are the key properties of 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine?
14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine has a molecular weight of 642.80 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-N-phenanthren-9-yl-N-(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-17-amine is sourced from PubChem (CID 170657006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).