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

C53H36N4O — CID 129142382

IUPAC2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc(-c4ccccc4)ccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C53H36N4O/c1-2-3-4-5-19-34-53(44-28-17-18-29-47(44)58)43-27-16-15-26-41(43)48-45(53)32-31-40-42-35-39(36-20-9-6-10-21-36)30-33-46(42)57(49(40)48)52-55-50(37-22-11-7-12-23-37)54-51(56-52)38-24-13-8-14-25-38/h1,3-33,35,58H,34H2/b4-3-,19-5-
InChIKeyHGNOGMRSJHNSTC-OIMQZHSHSA-N
MW744.90 g/mol
LogP12.13
Rot. Bonds8

About 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-phenylindeno[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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol (PubChem CID 129142382) has the molecular formula C53H36N4O and a molecular weight of 744.90 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]-3-phenylindeno[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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol
PubChem CID129142382
Molecular FormulaC53H36N4O
Molecular Weight744.90 g/mol
Exact Mass744.29
IUPAC Name2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc(-c4ccccc4)ccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C53H36N4O/c1-2-3-4-5-19-34-53(44-28-17-18-29-47(44)58)43-27-16-15-26-41(43)48-45(53)32-31-40-42-35-39(36-20-9-6-10-21-36)30-33-46(42)57(49(40)48)52-55-50(37-22-11-7-12-23-37)54-51(56-52)38-24-13-8-14-25-38/h1,3-33,35,58H,34H2/b4-3-,19-5-
InChIKeyHGNOGMRSJHNSTC-OIMQZHSHSA-N
XLogP12.13
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 512.13
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]-3-phenylindeno[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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol (CID 129142382) is 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-phenylindeno[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]-3-phenylindeno[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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol is C#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc(-c4ccccc4)ccc3n(-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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol?
The InChIKey is HGNOGMRSJHNSTC-OIMQZHSHSA-N. The full InChI is InChI=1S/C53H36N4O/c1-2-3-4-5-19-34-53(44-28-17-18-29-47(44)58)43-27-16-15-26-41(43)48-45(53)32-31-40-42-35-39(36-20-9-6-10-21-36)30-33-46(42)57(49(40)48)52-55-50(37-22-11-7-12-23-37)54-51(56-52)38-24-13-8-14-25-38/h1,3-33,35,58H,34H2/b4-3-,19-5-.
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]-3-phenylindeno[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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol has a molecular weight of 744.90 g/mol, XLogP of 12.13, 8 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]-3-phenylindeno[1,2-a]carbazol-7-yl]phenol is sourced from PubChem (CID 129142382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).