6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine

C46H30N6 — CID 118564609

IUPAC6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine
SMILESc1ccc2c(c1)/N=C(/c1ccc(-c3cncc(-c4ccncc4)c3)cc1)c1ccccc1/N=C\2c1ccc(-c2cncc(-c3ccncc3)c2)cc1
InChIInChI=1S/C46H30N6/c1-3-7-43-41(5-1)45(35-13-9-31(10-14-35)37-25-39(29-49-27-37)33-17-21-47-22-18-33)52-44-8-4-2-6-42(44)46(51-43)36-15-11-32(12-16-36)38-26-40(30-50-28-38)34-19-23-48-24-20-34/h1-30H/b45-41-,46-42-,51-43-,51-46-,52-44-,52-45-
InChIKeyZJVDTIVMEHYIAO-WTHNZBLCSA-N
MW666.79 g/mol
LogP10.59
Rot. Bonds6

About 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine

6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine (PubChem CID 118564609) has the molecular formula C46H30N6 and a molecular weight of 666.79 g/mol. Its IUPAC name is 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine
PubChem CID118564609
Molecular FormulaC46H30N6
Molecular Weight666.79 g/mol
Exact Mass666.25
IUPAC Name6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine
SMILESc1ccc2c(c1)/N=C(/c1ccc(-c3cncc(-c4ccncc4)c3)cc1)c1ccccc1/N=C\2c1ccc(-c2cncc(-c3ccncc3)c2)cc1
InChIInChI=1S/C46H30N6/c1-3-7-43-41(5-1)45(35-13-9-31(10-14-35)37-25-39(29-49-27-37)33-17-21-47-22-18-33)52-44-8-4-2-6-42(44)46(51-43)36-15-11-32(12-16-36)38-26-40(30-50-28-38)34-19-23-48-24-20-34/h1-30H/b45-41-,46-42-,51-43-,51-46-,52-44-,52-45-
InChIKeyZJVDTIVMEHYIAO-WTHNZBLCSA-N
XLogP10.59
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine?
The IUPAC name of 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine (CID 118564609) is 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine.
What is the SMILES notation for 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine?
The canonical SMILES for 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine is c1ccc2c(c1)/N=C(/c1ccc(-c3cncc(-c4ccncc4)c3)cc1)c1ccccc1/N=C\2c1ccc(-c2cncc(-c3ccncc3)c2)cc1.
What is the InChIKey of 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine?
The InChIKey is ZJVDTIVMEHYIAO-WTHNZBLCSA-N. The full InChI is InChI=1S/C46H30N6/c1-3-7-43-41(5-1)45(35-13-9-31(10-14-35)37-25-39(29-49-27-37)33-17-21-47-22-18-33)52-44-8-4-2-6-42(44)46(51-43)36-15-11-32(12-16-36)38-26-40(30-50-28-38)34-19-23-48-24-20-34/h1-30H/b45-41-,46-42-,51-43-,51-46-,52-44-,52-45-.
What are the key properties of 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine?
6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine has a molecular weight of 666.79 g/mol, XLogP of 10.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis[4-(5-pyridin-4-yl-3-pyridinyl)phenyl]benzo[c][1,5]benzodiazocine is sourced from PubChem (CID 118564609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).