16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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

C44H37N — CID 166032756

IUPAC16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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
SMILESCC(C)c1ccc(N(c2cccc(C(C)C)c2)c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccccc5)cc3cc2-4)cc1
InChIInChI=1S/C44H37N/c1-28(2)30-15-18-38(19-16-30)45(39-12-8-11-32(22-39)29(3)4)40-20-17-35-25-42-43-26-36-21-33(31-9-6-5-7-10-31)13-14-34(36)24-41(43)44(42)27-37(35)23-40/h5-29H,1-4H3
InChIKeyHDUVJFROLRQSDG-UHFFFAOYSA-N
MW579.79 g/mol
LogP13.02
Rot. Bonds6

About 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 166032756) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 CID166032756
Molecular FormulaC44H37N
Molecular Weight579.79 g/mol
Exact Mass579.29
IUPAC Name16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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
SMILESCC(C)c1ccc(N(c2cccc(C(C)C)c2)c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccccc5)cc3cc2-4)cc1
InChIInChI=1S/C44H37N/c1-28(2)30-15-18-38(19-16-30)45(39-12-8-11-32(22-39)29(3)4)40-20-17-35-25-42-43-26-36-21-33(31-9-6-5-7-10-31)13-14-34(36)24-41(43)44(42)27-37(35)23-40/h5-29H,1-4H3
InChIKeyHDUVJFROLRQSDG-UHFFFAOYSA-N
XLogP13.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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

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Related Compounds

6-N,17-N-diphenyl-6-N,17-N-bis(3-propan-2-ylphenyl)pentacyclo[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 166032069
N,16,17-triphenyl-N-(4-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032096
N-(3,5-dimethylphenyl)-16-phenyl-N-(4-propan-2-ylphenyl)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 166032850
16-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]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 166031712
N-phenyl-7-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166916774
N-(2,6-dimethylphenyl)-16,17-diphenyl-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032190
4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;9-N,9-N-diphenyl-10-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 159721298
N-(3,5-dimethylphenyl)-N,16-diphenylpentacyclo[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 166031874
16-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(3-propan-2-ylphenyl)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 166032796
N-phenyl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]-N-[6-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]naphthalen-2-amine
CID 59690791
16-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)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 166033407
17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)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 166033164

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 166032756) is 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 CC(C)c1ccc(N(c2cccc(C(C)C)c2)c2ccc3cc4c(cc3c2)-c2cc3ccc(-c5ccccc5)cc3cc2-4)cc1.
What is the InChIKey of 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 HDUVJFROLRQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N/c1-28(2)30-15-18-38(19-16-30)45(39-12-8-11-32(22-39)29(3)4)40-20-17-35-25-42-43-26-36-21-33(31-9-6-5-7-10-31)13-14-34(36)24-41(43)44(42)27-37(35)23-40/h5-29H,1-4H3.
What are the key properties of 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 579.79 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)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 166032756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).