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

C46H34N2O2 — CID 166032295

IUPAC6-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
SMILESCOc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5ccc(OC)cc5)cc3cc2-4)cc1
InChIInChI=1S/C46H34N2O2/c1-49-41-21-17-37(18-22-41)47(35-9-5-3-6-10-35)39-15-13-31-27-43-45(29-33(31)25-39)44-28-32-14-16-40(26-34(32)30-46(43)44)48(36-11-7-4-8-12-36)38-19-23-42(50-2)24-20-38/h3-30H,1-2H3
InChIKeyLDNIDEABCFXNOB-UHFFFAOYSA-N
MW646.79 g/mol
LogP12.60
Rot. Bonds8

About 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

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 (PubChem CID 166032295) has the molecular formula C46H34N2O2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID166032295
Molecular FormulaC46H34N2O2
Molecular Weight646.79 g/mol
Exact Mass646.26
IUPAC Name6-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
SMILESCOc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5ccc(OC)cc5)cc3cc2-4)cc1
InChIInChI=1S/C46H34N2O2/c1-49-41-21-17-37(18-22-41)47(35-9-5-3-6-10-35)39-15-13-31-27-43-45(29-33(31)25-39)44-28-32-14-16-40(26-34(32)30-46(43)44)48(36-11-7-4-8-12-36)38-19-23-42(50-2)24-20-38/h3-30H,1-2H3
InChIKeyLDNIDEABCFXNOB-UHFFFAOYSA-N
XLogP12.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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CID 132507926
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
3,5-dimethoxy-N-(4-methoxyphenyl)-N-phenylaniline
CID 101074592
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59738736
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
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
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5ccc(OC)cc5)cc3cc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is LDNIDEABCFXNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O2/c1-49-41-21-17-37(18-22-41)47(35-9-5-3-6-10-35)39-15-13-31-27-43-45(29-33(31)25-39)44-28-32-14-16-40(26-34(32)30-46(43)44)48(36-11-7-4-8-12-36)38-19-23-42(50-2)24-20-38/h3-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 646.79 g/mol, XLogP of 12.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166032295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).