9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine

C44H32N6 — CID 58232291

IUPAC9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc2nnc3c(ccc4c3nnc3cc(N(c5ccccc5)c5ccccc5)cc(C)c34)c12
InChIInChI=1S/C44H32N6/c1-29-25-35(49(31-15-7-3-8-16-31)32-17-9-4-10-18-32)27-39-41(29)37-23-24-38-42-30(2)26-36(28-40(42)46-48-44(38)43(37)47-45-39)50(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3
InChIKeyDTHVPNRZFKZMTL-UHFFFAOYSA-N
MW644.78 g/mol
LogP11.44
Rot. Bonds6

About 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine

9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine (PubChem CID 58232291) has the molecular formula C44H32N6 and a molecular weight of 644.78 g/mol. Its IUPAC name is 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine.

Molecular Properties

Compound Name9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine
PubChem CID58232291
Molecular FormulaC44H32N6
Molecular Weight644.78 g/mol
Exact Mass644.27
IUPAC Name9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc2nnc3c(ccc4c3nnc3cc(N(c5ccccc5)c5ccccc5)cc(C)c34)c12
InChIInChI=1S/C44H32N6/c1-29-25-35(49(31-15-7-3-8-16-31)32-17-9-4-10-18-32)27-39-41(29)37-23-24-38-42-30(2)26-36(28-40(42)46-48-44(38)43(37)47-45-39)50(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3
InChIKeyDTHVPNRZFKZMTL-UHFFFAOYSA-N
XLogP11.44
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine with MolForge

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Related Compounds

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1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
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Frequently Asked Questions

What is the IUPAC name of 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine?
The IUPAC name of 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine (CID 58232291) is 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine.
What is the SMILES notation for 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine?
The canonical SMILES for 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)cc2nnc3c(ccc4c3nnc3cc(N(c5ccccc5)c5ccccc5)cc(C)c34)c12.
What is the InChIKey of 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine?
The InChIKey is DTHVPNRZFKZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6/c1-29-25-35(49(31-15-7-3-8-16-31)32-17-9-4-10-18-32)27-39-41(29)37-23-24-38-42-30(2)26-36(28-40(42)46-48-44(38)43(37)47-45-39)50(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3.
What are the key properties of 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine?
9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine has a molecular weight of 644.78 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine is sourced from PubChem (CID 58232291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).