7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin

C59H39N7 — CID 136693637

IUPAC7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1ccccc1)C=C4c1c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc1[nH]4)C=C2)cc3-c1ccccc1
InChIInChI=1S/C59H39N7/c1-5-13-36(14-6-1)45-30-42-29-40-21-22-41(60-40)33-54-46(37-15-7-2-8-16-37)31-43(62-54)35-56-47(32-44(63-56)34-55(45)61-42)59-52-27-25-50(65-52)57(38-17-9-3-10-18-38)48-23-24-49(64-48)58(39-19-11-4-12-20-39)51-26-28-53(59)66-51/h1-35,61-62,65-66H/b40-29-,41-33-,42-29-,43-35-,44-34-,54-33-,55-34-,56-35-,57-48-,57-50-,58-49-,58-51+,59-52-,59-53+
InChIKeyYNQNTWHCHQZKSB-JNYFQIEISA-N
MW846.01 g/mol
LogP14.71
Rot. Bonds5

About 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin

7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin (PubChem CID 136693637) has the molecular formula C59H39N7 and a molecular weight of 846.01 g/mol. Its IUPAC name is 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin
PubChem CID136693637
Molecular FormulaC59H39N7
Molecular Weight846.01 g/mol
Exact Mass845.33
IUPAC Name7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1ccccc1)C=C4c1c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc1[nH]4)C=C2)cc3-c1ccccc1
InChIInChI=1S/C59H39N7/c1-5-13-36(14-6-1)45-30-42-29-40-21-22-41(60-40)33-54-46(37-15-7-2-8-16-37)31-43(62-54)35-56-47(32-44(63-56)34-55(45)61-42)59-52-27-25-50(65-52)57(38-17-9-3-10-18-38)48-23-24-49(64-48)58(39-19-11-4-12-20-39)51-26-28-53(59)66-51/h1-35,61-62,65-66H/b40-29-,41-33-,42-29-,43-35-,44-34-,54-33-,55-34-,56-35-,57-48-,57-50-,58-49-,58-51+,59-52-,59-53+
InChIKeyYNQNTWHCHQZKSB-JNYFQIEISA-N
XLogP14.71
TPSA101.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.01
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin?
The IUPAC name of 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin (CID 136693637) is 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin is C1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1ccccc1)C=C4c1c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc1[nH]4)C=C2)cc3-c1ccccc1.
What is the InChIKey of 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin?
The InChIKey is YNQNTWHCHQZKSB-JNYFQIEISA-N. The full InChI is InChI=1S/C59H39N7/c1-5-13-36(14-6-1)45-30-42-29-40-21-22-41(60-40)33-54-46(37-15-7-2-8-16-37)31-43(62-54)35-56-47(32-44(63-56)34-55(45)61-42)59-52-27-25-50(65-52)57(38-17-9-3-10-18-38)48-23-24-49(64-48)58(39-19-11-4-12-20-39)51-26-28-53(59)66-51/h1-35,61-62,65-66H/b40-29-,41-33-,42-29-,43-35-,44-34-,54-33-,55-34-,56-35-,57-48-,57-50-,58-49-,58-51+,59-52-,59-53+.
What are the key properties of 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin?
7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin has a molecular weight of 846.01 g/mol, XLogP of 14.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136693637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).