16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

C45H39N — CID 166032537

IUPAC16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccc(C(C)(C)C)cc5)cc3cc2-4)c2cc(C)ccc2C)cc1
InChIInChI=1S/C45H39N/c1-28-8-18-38(19-9-28)46(44-21-29(2)7-10-30(44)3)39-20-15-34-25-41-42-26-35-22-32(31-13-16-37(17-14-31)45(4,5)6)11-12-33(35)24-40(42)43(41)27-36(34)23-39/h7-27H,1-6H3
InChIKeyFMMRAQVCJIPWMO-UHFFFAOYSA-N
MW593.81 g/mol
LogP13.00
Rot. Bonds4

About 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (PubChem CID 166032537) has the molecular formula C45H39N and a molecular weight of 593.81 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

Molecular Properties

Compound Name16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
PubChem CID166032537
Molecular FormulaC45H39N
Molecular Weight593.81 g/mol
Exact Mass593.31
IUPAC Name16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccc(C(C)(C)C)cc5)cc3cc2-4)c2cc(C)ccc2C)cc1
InChIInChI=1S/C45H39N/c1-28-8-18-38(19-9-28)46(44-21-29(2)7-10-30(44)3)39-20-15-34-25-41-42-26-35-22-32(31-13-16-37(17-14-31)45(4,5)6)11-12-33(35)24-40(42)43(41)27-36(34)23-39/h7-27H,1-6H3
InChIKeyFMMRAQVCJIPWMO-UHFFFAOYSA-N
XLogP13.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032698
17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032564
16-(4-tert-butylphenyl)-N-(4-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032395
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(2-methyl-5-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032918
N-(5-tert-butyl-2-methylphenyl)-17-phenyl-N-(3-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033300
N-(5-tert-butyl-2-methylphenyl)-N-(2-methyl-5-phenylphenyl)-16-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032400
6-N,17-N-bis(5-tert-butyl-2-methylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166031792
16-N-(2,5-dimethylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033163
6-N,17-N-bis(2-methyl-5-phenylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032778
16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033406
16-N-(2-methyl-5-phenylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033581

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The IUPAC name of 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (CID 166032537) is 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.
What is the SMILES notation for 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The canonical SMILES for 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is Cc1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccc(C(C)(C)C)cc5)cc3cc2-4)c2cc(C)ccc2C)cc1.
What is the InChIKey of 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The InChIKey is FMMRAQVCJIPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N/c1-28-8-18-38(19-9-28)46(44-21-29(2)7-10-30(44)3)39-20-15-34-25-41-42-26-35-22-32(31-13-16-37(17-14-31)45(4,5)6)11-12-33(35)24-40(42)43(41)27-36(34)23-39/h7-27H,1-6H3.
What are the key properties of 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine has a molecular weight of 593.81 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is sourced from PubChem (CID 166032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).