3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine

C90H60N12 — CID 101236444

About 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine

3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine (PubChem CID 101236444) has the molecular formula C90H60N12 and a molecular weight of 1309.55 g/mol. Its IUPAC name is 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine
• PubChem CID: 101236444
• Molecular Formula: C90H60N12
• Molecular Weight: 1309.55 g/mol
• Exact Mass: 1308.51
• IUPAC Name: 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine
• SMILES: Nn1c(-c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)nnc1-c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C90H60N12/c91-102-89(63-35-31-61(32-36-63)87-77-51-47-73(96-77)83(57-23-11-3-12-24-57)69-43-39-65(92-69)81(55-19-7-1-8-20-55)66-40-44-70(93-66)84(58-25-13-4-14-26-58)74-48-52-78(87)97-74)100-101-90(102)64-37-33-62(34-38-64)88-79-53-49-75(98-79)85(59-27-15-5-16-28-59)71-45-41-67(94-71)82(56-21-9-2-10-22-56)68-42-46-72(95-68)86(60-29-17-6-18-30-60)76-50-54-80(88)99-76/h1-54,92,94,97,99H,91H2/b81-65-,81-66-,82-67-,82-68-,83-69-,83-73-,84-70-,84-74-,85-71-,85-75-,86-72-,86-76-,87-77-,87-78-,88-79-,88-80-
• InChIKey: CSTIKUDPZIVCNK-GMCFREGPSA-N
• XLogP: 21.60
• TPSA: 171.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.55
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine?

The IUPAC name of 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine (CID 101236444) is 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine.

What is the SMILES notation for 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine?

The canonical SMILES for 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine is Nn1c(-c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)nnc1-c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine?

The InChIKey is CSTIKUDPZIVCNK-GMCFREGPSA-N. The full InChI is InChI=1S/C90H60N12/c91-102-89(63-35-31-61(32-36-63)87-77-51-47-73(96-77)83(57-23-11-3-12-24-57)69-43-39-65(92-69)81(55-19-7-1-8-20-55)66-40-44-70(93-66)84(58-25-13-4-14-26-58)74-48-52-78(87)97-74)100-101-90(102)64-37-33-62(34-38-64)88-79-53-49-75(98-79)85(59-27-15-5-16-28-59)71-45-41-67(94-71)82(56-21-9-2-10-22-56)68-42-46-72(95-68)86(60-29-17-6-18-30-60)76-50-54-80(88)99-76/h1-54,92,94,97,99H,91H2/b81-65-,81-66-,82-67-,82-68-,83-69-,83-73-,84-70-,84-74-,85-71-,85-75-,86-72-,86-76-,87-77-,87-78-,88-79-,88-80-.

What are the key properties of 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine?

3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine has a molecular weight of 1309.55 g/mol, XLogP of 21.60, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 101236444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).