12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine

C46H44N2 — CID 71027893

IUPAC12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine
SMILESCCC(C)(c1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C3(CC)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H44N2/c1-6-45(5,47(34-20-12-8-13-21-34)35-22-14-9-15-23-35)33-28-29-38-39-31-42-43(32-41(39)44(3,4)40(38)30-33)46(42,7-2)48(36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-32H,6-7H2,1-5H3
InChIKeyNKOJRPQEIRWBIC-UHFFFAOYSA-N
MW624.87 g/mol
LogP12.26
Rot. Bonds9

About 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine

12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine (PubChem CID 71027893) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine.

Molecular Properties

Compound Name12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine
PubChem CID71027893
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine
SMILESCCC(C)(c1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C3(CC)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H44N2/c1-6-45(5,47(34-20-12-8-13-21-34)35-22-14-9-15-23-35)33-28-29-38-39-31-42-43(32-41(39)44(3,4)40(38)30-33)46(42,7-2)48(36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-32H,6-7H2,1-5H3
InChIKeyNKOJRPQEIRWBIC-UHFFFAOYSA-N
XLogP12.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine with MolForge

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Related Compounds

12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),3,5,10,14-hexaen-12-amine
CID 71177671
[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone
CID 71108237
9,9-dimethyl-2,7-bis(2-methylbutan-2-yl)fluorene
CID 143017257
N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 167340405
5-N,13-N-bis(2,6-diethylphenyl)-5,13-diethyl-9,9-dimethyl-5-N,13-N-bis(4-methylphenyl)pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaene-5,13-diamine
CID 71108343
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]fluoren-2-amine
CID 168810581
N-tert-butyl-2-(1-deuterioethyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 156627671
N-(5'-tert-butyl-12',12'-dimethylspiro[fluorene-9,8'-tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaene]-2-yl)-N-phenylspiro[fluorene-9,9'-xanthene]-2-amine
CID 118446636
13-ethyl-9,9-dimethyl-5-N,5-N,13-N,13-N-tetrakis(4-phenylphenyl)-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine
CID 89300605
5,5,8,8,12,12,16,16,19,19-decamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene;2,7-ditert-butyl-9,9-dimethylfluorene
CID 159255668
9,9-dimethyl-2-(4-methylphenyl)-7-(2-phenylbutan-2-yl)fluorene
CID 143306948
N-[4-[12-ethyl-8,8-dimethyl-5-[3-[4-(N-naphthalen-2-ylanilino)phenyl]hexan-3-yl]-12-tetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),3,5,10,14-hexaenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 89345033

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine?
The IUPAC name of 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine (CID 71027893) is 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine.
What is the SMILES notation for 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine?
The canonical SMILES for 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine is CCC(C)(c1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C3(CC)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine?
The InChIKey is NKOJRPQEIRWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2/c1-6-45(5,47(34-20-12-8-13-21-34)35-22-14-9-15-23-35)33-28-29-38-39-31-42-43(32-41(39)44(3,4)40(38)30-33)46(42,7-2)48(36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-32H,6-7H2,1-5H3.
What are the key properties of 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine?
12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine has a molecular weight of 624.87 g/mol, XLogP of 12.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaen-12-amine is sourced from PubChem (CID 71027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).