4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile

C74H68N6 — CID 136812073

About 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile

4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile (PubChem CID 136812073) has the molecular formula C74H68N6 and a molecular weight of 1041.40 g/mol. Its IUPAC name is 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
• PubChem CID: 136812073
• Molecular Formula: C74H68N6
• Molecular Weight: 1041.40 g/mol
• Exact Mass: 1040.55
• IUPAC Name: 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4nc(c(-c5ccc(-c6ccc(C#N)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H68N6/c1-71(2,3)55-37-53(38-56(41-55)72(4,5)6)69-63-33-31-61(78-63)67(51-25-21-49(22-26-51)47-17-13-45(43-75)14-18-47)59-29-30-60(77-59)68(52-27-23-50(24-28-52)48-19-15-46(44-76)16-20-48)62-32-34-64(79-62)70(66-36-35-65(69)80-66)54-39-57(73(7,8)9)42-58(40-54)74(10,11)12/h13-42,78-79H,1-12H3/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-
• InChIKey: XWLWQUIGSVMZIZ-ZZRUOVIGSA-N
• XLogP: 19.59
• TPSA: 104.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.40
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile (CID 136812073) is 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4nc(c(-c5ccc(-c6ccc(C#N)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile?

The InChIKey is XWLWQUIGSVMZIZ-ZZRUOVIGSA-N. The full InChI is InChI=1S/C74H68N6/c1-71(2,3)55-37-53(38-56(41-55)72(4,5)6)69-63-33-31-61(78-63)67(51-25-21-49(22-26-51)47-17-13-45(43-75)14-18-47)59-29-30-60(77-59)68(52-27-23-50(24-28-52)48-19-15-46(44-76)16-20-48)62-32-34-64(79-62)70(66-36-35-65(69)80-66)54-39-57(73(7,8)9)42-58(40-54)74(10,11)12/h13-42,78-79H,1-12H3/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-.

What are the key properties of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile?

4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile has a molecular weight of 1041.40 g/mol, XLogP of 19.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile is sourced from PubChem (CID 136812073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).