6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine

C48H38N2 — CID 166032335

IUPAC6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc3cc2-4)cc1
InChIInChI=1S/C48H38N2/c1-31-5-15-39(16-6-31)49(40-17-7-32(2)8-18-40)43-23-13-35-27-45-47(29-37(35)25-43)46-28-36-14-24-44(26-38(36)30-48(45)46)50(41-19-9-33(3)10-20-41)42-21-11-34(4)12-22-42/h5-30H,1-4H3
InChIKeyBKEXXLFVBRXJHS-UHFFFAOYSA-N
MW642.85 g/mol
LogP13.81
Rot. Bonds6

About 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine

6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine (PubChem CID 166032335) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine.

Molecular Properties

Compound Name6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine
PubChem CID166032335
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC Name6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc3cc2-4)cc1
InChIInChI=1S/C48H38N2/c1-31-5-15-39(16-6-31)49(40-17-7-32(2)8-18-40)43-23-13-35-27-45-47(29-37(35)25-43)46-28-36-14-24-44(26-38(36)30-48(45)46)50(41-19-9-33(3)10-20-41)42-21-11-34(4)12-22-42/h5-30H,1-4H3
InChIKeyBKEXXLFVBRXJHS-UHFFFAOYSA-N
XLogP13.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine with MolForge

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Related Compounds

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
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
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
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334
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-(3,4-dimethylphenyl)-16-phenyl-N-(4-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 166032300
6-N,16-N-bis(4-methoxyphenyl)-6-N,16-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-6,16-diamine
CID 166032295
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 146497288
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
N-(4-methylphenyl)-N-phenyl-6-(8-phenylbenzo[c]phenanthren-5-yl)naphthalen-2-amine
CID 59282472
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine?
The IUPAC name of 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine (CID 166032335) is 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine.
What is the SMILES notation for 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine?
The canonical SMILES for 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc3cc2-4)cc1.
What is the InChIKey of 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine?
The InChIKey is BKEXXLFVBRXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-31-5-15-39(16-6-31)49(40-17-7-32(2)8-18-40)43-23-13-35-27-45-47(29-37(35)25-43)46-28-36-14-24-44(26-38(36)30-48(45)46)50(41-19-9-33(3)10-20-41)42-21-11-34(4)12-22-42/h5-30H,1-4H3.
What are the key properties of 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine?
6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine has a molecular weight of 642.85 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine is sourced from PubChem (CID 166032335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).