13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene

C43H32N4 — CID 142249274

IUPAC13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene
SMILESCc1ncc(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C43H32N4/c1-29-41(31-16-8-3-9-17-31)36-24-25-38(46-36)43(33-20-12-5-13-21-33)40-27-26-39(47-40)42(32-18-10-4-11-19-32)37-23-22-35(45-37)34(28-44-29)30-14-6-2-7-15-30/h2-28,45-46H,1H3/b34-28-,35-34-,41-29-,41-36-,42-37+,42-39-,43-38+,43-40-,44-28+,44-29+
InChIKeyMNZWUIFXHQQCAR-LZLLMTQYSA-N
MW604.76 g/mol
LogP11.15
Rot. Bonds4

About 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene

13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene (PubChem CID 142249274) has the molecular formula C43H32N4 and a molecular weight of 604.76 g/mol. Its IUPAC name is 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene
PubChem CID142249274
Molecular FormulaC43H32N4
Molecular Weight604.76 g/mol
Exact Mass604.26
IUPAC Name13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene
SMILESCc1ncc(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C43H32N4/c1-29-41(31-16-8-3-9-17-31)36-24-25-38(46-36)43(33-20-12-5-13-21-33)40-27-26-39(47-40)42(32-18-10-4-11-19-32)37-23-22-35(45-37)34(28-44-29)30-14-6-2-7-15-30/h2-28,45-46H,1H3/b34-28-,35-34-,41-29-,41-36-,42-37+,42-39-,43-38+,43-40-,44-28+,44-29+
InChIKeyMNZWUIFXHQQCAR-LZLLMTQYSA-N
XLogP11.15
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene (CID 142249274) is 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene is Cc1ncc(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2.
What is the InChIKey of 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene?
The InChIKey is MNZWUIFXHQQCAR-LZLLMTQYSA-N. The full InChI is InChI=1S/C43H32N4/c1-29-41(31-16-8-3-9-17-31)36-24-25-38(46-36)43(33-20-12-5-13-21-33)40-27-26-39(47-40)42(32-18-10-4-11-19-32)37-23-22-35(45-37)34(28-44-29)30-14-6-2-7-15-30/h2-28,45-46H,1H3/b34-28-,35-34-,41-29-,41-36-,42-37+,42-39-,43-38+,43-40-,44-28+,44-29+.
What are the key properties of 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene?
13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene has a molecular weight of 604.76 g/mol, XLogP of 11.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2,7,12,16-tetraphenyl-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1,3(22),4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 142249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).