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

C51H36N2O — CID 170656323

IUPAC18,18-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
SMILESCC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2N2c3c(cccc31)Oc1ccc3ccccc3c12
InChIInChI=1S/C51H36N2O/c1-51(2)43-29-28-38(32-46(43)53-49-40-18-9-6-15-35(40)25-30-48(49)54-47-22-12-21-44(51)50(47)53)52(37-26-23-34(24-27-37)33-13-4-3-5-14-33)45-31-36-16-7-8-17-39(36)41-19-10-11-20-42(41)45/h3-32H,1-2H3
InChIKeyORVFTUMAIHFKHS-UHFFFAOYSA-N
MW692.86 g/mol
LogP14.50
Rot. Bonds4

About 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

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 (PubChem CID 170656323) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18,18-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
PubChem CID170656323
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC Name18,18-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
SMILESCC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2N2c3c(cccc31)Oc1ccc3ccccc3c12
InChIInChI=1S/C51H36N2O/c1-51(2)43-29-28-38(32-46(43)53-49-40-18-9-6-15-35(40)25-30-48(49)54-47-22-12-21-44(51)50(47)53)52(37-26-23-34(24-27-37)33-13-4-3-5-14-33)45-31-36-16-7-8-17-39(36)41-19-10-11-20-42(41)45/h3-32H,1-2H3
InChIKeyORVFTUMAIHFKHS-UHFFFAOYSA-N
XLogP14.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-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 170656562
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
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
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(25),14,16,19,21,23-undecaen-16-amine
CID 170656461
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
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-(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
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
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),19,21,23-undecaen-15-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170656467
3,14,14-trimethyl-N-naphthalen-2-yl-18-phenyl-N-(3-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-amine
CID 170657020
N-dibenzofuran-4-yl-18,18-dimethyl-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),19,21,23-undecaen-15-amine
CID 170656594

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc2N2c3c(cccc31)Oc1ccc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is ORVFTUMAIHFKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-51(2)43-29-28-38(32-46(43)53-49-40-18-9-6-15-35(40)25-30-48(49)54-47-22-12-21-44(51)50(47)53)52(37-26-23-34(24-27-37)33-13-4-3-5-14-33)45-31-36-16-7-8-17-39(36)41-19-10-11-20-42(41)45/h3-32H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 692.86 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170656323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).