2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C83H55IN10 — CID 142508110

About 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 142508110) has the molecular formula C83H55IN10 and a molecular weight of 1319.33 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• PubChem CID: 142508110
• Molecular Formula: C83H55IN10
• Molecular Weight: 1319.33 g/mol
• Exact Mass: 1318.37
• IUPAC Name: 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• SMILES: C1=CI=C(N(c2ccccc2)c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccccc4c4ccccc43)c(N(c3ccccc3)c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2-n2c3ccccc3c3ccccc32)C=C1
• InChI: InChI=1S/C83H55IN10/c1-8-32-56(33-9-1)78-85-79(57-34-10-2-11-35-57)88-82(87-78)72-74(91(60-40-16-5-17-41-60)61-42-18-6-19-43-61)76(93-67-50-26-22-46-63(67)64-47-23-27-51-68(64)93)73(83-89-80(58-36-12-3-13-37-58)86-81(90-83)59-38-14-4-15-39-59)75(92(62-44-20-7-21-45-62)71-54-30-31-55-84-71)77(72)94-69-52-28-24-48-65(69)66-49-25-29-53-70(66)94/h1-55H
• InChIKey: QTZAVGWTYVQQGE-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.33
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 142508110) is 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

What is the SMILES notation for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The canonical SMILES for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is C1=CI=C(N(c2ccccc2)c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccccc4c4ccccc43)c(N(c3ccccc3)c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2-n2c3ccccc3c3ccccc32)C=C1.

What is the InChIKey of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The InChIKey is QTZAVGWTYVQQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H55IN10/c1-8-32-56(33-9-1)78-85-79(57-34-10-2-11-35-57)88-82(87-78)72-74(91(60-40-16-5-17-41-60)61-42-18-6-19-43-61)76(93-67-50-26-22-46-63(67)64-47-23-27-51-68(64)93)73(83-89-80(58-36-12-3-13-37-58)86-81(90-83)59-38-14-4-15-39-59)75(92(62-44-20-7-21-45-62)71-54-30-31-55-84-71)77(72)94-69-52-28-24-48-65(69)66-49-25-29-53-70(66)94/h1-55H.

What are the key properties of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 1319.33 g/mol, XLogP of 21.04, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4-N-(1λ3-iodacyclohexa-1,3,5-trien-2-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 142508110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).