CID 138984937

C45H27N4- — CID 138984937

IUPAC—
SMILES[c-]1c2c3cnc2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc(c3-c3ccccc3)n15)C=C4)C=C2
InChIInChI=1S/C45H27N4/c1-5-13-29(14-6-1)41-33-27-46-45-34(33)28-49-39(41)25-26-40(49)43(31-17-9-3-10-18-31)37-23-21-35(47-37)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45)32-19-11-4-12-20-32/h1-27H/q-1/b42-35-,42-36-,43-37-,43-40-,44-38-,45-44+
InChIKeyYCCOHKAFBKSOFJ-UPAYZDSCSA-N
MW623.74 g/mol
LogP10.99
Rot. Bonds4

About CID 138984937

CID 138984937 (PubChem CID 138984937) has the molecular formula C45H27N4- and a molecular weight of 623.74 g/mol.

Molecular Properties

Compound NameCID 138984937
PubChem CID138984937
Molecular FormulaC45H27N4-
Molecular Weight623.74 g/mol
Exact Mass623.22
IUPAC Name—
SMILES[c-]1c2c3cnc2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc(c3-c3ccccc3)n15)C=C4)C=C2
InChIInChI=1S/C45H27N4/c1-5-13-29(14-6-1)41-33-27-46-45-34(33)28-49-39(41)25-26-40(49)43(31-17-9-3-10-18-31)37-23-21-35(47-37)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45)32-19-11-4-12-20-32/h1-27H/q-1/b42-35-,42-36-,43-37-,43-40-,44-38-,45-44+
InChIKeyYCCOHKAFBKSOFJ-UPAYZDSCSA-N
XLogP10.99
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
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CID 170997510
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of CID 138984937?
The IUPAC name of CID 138984937 (CID 138984937) is not available.
What is the SMILES notation for CID 138984937?
The canonical SMILES for CID 138984937 is [c-]1c2c3cnc2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc(c3-c3ccccc3)n15)C=C4)C=C2.
What is the InChIKey of CID 138984937?
The InChIKey is YCCOHKAFBKSOFJ-UPAYZDSCSA-N. The full InChI is InChI=1S/C45H27N4/c1-5-13-29(14-6-1)41-33-27-46-45-34(33)28-49-39(41)25-26-40(49)43(31-17-9-3-10-18-31)37-23-21-35(47-37)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45)32-19-11-4-12-20-32/h1-27H/q-1/b42-35-,42-36-,43-37-,43-40-,44-38-,45-44+.
What are the key properties of CID 138984937?
CID 138984937 has a molecular weight of 623.74 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138984937 is sourced from PubChem (CID 138984937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).