4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene

C42H42N12 — CID 129087583

IUPAC4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
SMILESCn1cccc1C1N=c2c3c(c4c(c2=NC1c1cccn1C)=NC(c1cccn1C)C(c1cccn1C)N=4)=NC(c1cccn1C)C(c1cccn1C)N=3
InChIInChI=1S/C42H42N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-24,31-36H,1-6H3
InChIKeyWTMDGBCNWITBRL-UHFFFAOYSA-N
MW714.88 g/mol
LogP2.92
Rot. Bonds6

About 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene

4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene (PubChem CID 129087583) has the molecular formula C42H42N12 and a molecular weight of 714.88 g/mol. Its IUPAC name is 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene.

Molecular Properties

Compound Name4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
PubChem CID129087583
Molecular FormulaC42H42N12
Molecular Weight714.88 g/mol
Exact Mass714.37
IUPAC Name4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
SMILESCn1cccc1C1N=c2c3c(c4c(c2=NC1c1cccn1C)=NC(c1cccn1C)C(c1cccn1C)N=4)=NC(c1cccn1C)C(c1cccn1C)N=3
InChIInChI=1S/C42H42N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-24,31-36H,1-6H3
InChIKeyWTMDGBCNWITBRL-UHFFFAOYSA-N
XLogP2.92
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The IUPAC name of 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene (CID 129087583) is 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene.
What is the SMILES notation for 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The canonical SMILES for 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene is Cn1cccc1C1N=c2c3c(c4c(c2=NC1c1cccn1C)=NC(c1cccn1C)C(c1cccn1C)N=4)=NC(c1cccn1C)C(c1cccn1C)N=3.
What is the InChIKey of 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The InChIKey is WTMDGBCNWITBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-24,31-36H,1-6H3.
What are the key properties of 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene has a molecular weight of 714.88 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11,16,17-hexakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene is sourced from PubChem (CID 129087583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).