2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol

C47H32N4O — CID 129142176

IUPAC2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C47H32N4O/c1-2-3-4-5-18-31-47(38-26-15-17-28-41(38)52)37-25-14-12-24-36(37)42-39(47)30-29-35-34-23-13-16-27-40(34)51(43(35)42)46-49-44(32-19-8-6-9-20-32)48-45(50-46)33-21-10-7-11-22-33/h1,3-30,52H,31H2/b4-3-,18-5-
InChIKeyROBDEWCYESCMTO-JXRCCVACSA-N
MW668.80 g/mol
LogP10.46
Rot. Bonds7

About 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol

2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol (PubChem CID 129142176) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol.

Molecular Properties

Compound Name2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol
PubChem CID129142176
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC Name2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C47H32N4O/c1-2-3-4-5-18-31-47(38-26-15-17-28-41(38)52)37-25-14-12-24-36(37)42-39(47)30-29-35-34-23-13-16-27-40(34)51(43(35)42)46-49-44(32-19-8-6-9-20-32)48-45(50-46)33-21-10-7-11-22-33/h1,3-30,52H,31H2/b4-3-,18-5-
InChIKeyROBDEWCYESCMTO-JXRCCVACSA-N
XLogP10.46
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol?
The IUPAC name of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol (CID 129142176) is 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol.
What is the SMILES notation for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol?
The canonical SMILES for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol is C#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol?
The InChIKey is ROBDEWCYESCMTO-JXRCCVACSA-N. The full InChI is InChI=1S/C47H32N4O/c1-2-3-4-5-18-31-47(38-26-15-17-28-41(38)52)37-25-14-12-24-36(37)42-39(47)30-29-35-34-23-13-16-27-40(34)51(43(35)42)46-49-44(32-19-8-6-9-20-32)48-45(50-46)33-21-10-7-11-22-33/h1,3-30,52H,31H2/b4-3-,18-5-.
What are the key properties of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol?
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol has a molecular weight of 668.80 g/mol, XLogP of 10.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]indeno[1,2-a]carbazol-7-yl]phenol is sourced from PubChem (CID 129142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).