3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine

C30H24N16 — CID 67476594

IUPAC3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine
SMILESc1c[nH]c(N(C2=NC3=NC(N(c4ccc[nH]4)c4ccc[nH]4)=NC4=NC(N(c5ccc[nH]5)c5ccc[nH]5)=NC(=N2)N34)c2ccc[nH]2)c1
InChIInChI=1S/C30H24N16/c1-7-19(31-13-1)43(20-8-2-14-32-20)25-37-28-39-26(44(21-9-3-15-33-21)22-10-4-16-34-22)41-30-42-27(40-29(38-25)46(28)30)45(23-11-5-17-35-23)24-12-6-18-36-24/h1-18,31-36H
InChIKeyRQEQOGQIBWASOW-UHFFFAOYSA-N
MW608.63 g/mol
LogP4.95
Rot. Bonds6

About 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine

3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine (PubChem CID 67476594) has the molecular formula C30H24N16 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine
PubChem CID67476594
Molecular FormulaC30H24N16
Molecular Weight608.63 g/mol
Exact Mass608.24
IUPAC Name3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine
SMILESc1c[nH]c(N(C2=NC3=NC(N(c4ccc[nH]4)c4ccc[nH]4)=NC4=NC(N(c5ccc[nH]5)c5ccc[nH]5)=NC(=N2)N34)c2ccc[nH]2)c1
InChIInChI=1S/C30H24N16/c1-7-19(31-13-1)43(20-8-2-14-32-20)25-37-28-39-26(44(21-9-3-15-33-21)22-10-4-16-34-22)41-30-42-27(40-29(38-25)46(28)30)45(23-11-5-17-35-23)24-12-6-18-36-24/h1-18,31-36H
InChIKeyRQEQOGQIBWASOW-UHFFFAOYSA-N
XLogP4.95
TPSA181.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine?
The IUPAC name of 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine (CID 67476594) is 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine?
The canonical SMILES for 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine is c1c[nH]c(N(C2=NC3=NC(N(c4ccc[nH]4)c4ccc[nH]4)=NC4=NC(N(c5ccc[nH]5)c5ccc[nH]5)=NC(=N2)N34)c2ccc[nH]2)c1.
What is the InChIKey of 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine?
The InChIKey is RQEQOGQIBWASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N16/c1-7-19(31-13-1)43(20-8-2-14-32-20)25-37-28-39-26(44(21-9-3-15-33-21)22-10-4-16-34-22)41-30-42-27(40-29(38-25)46(28)30)45(23-11-5-17-35-23)24-12-6-18-36-24/h1-18,31-36H.
What are the key properties of 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine?
3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine has a molecular weight of 608.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N,11-N,11-N-hexakis(1H-pyrrol-2-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine is sourced from PubChem (CID 67476594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).