2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione

C57H45N5O2 — CID 136832857

IUPAC2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(CN5C(=O)c6cccc7cccc(c67)C5=O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C57H45N5O2/c1-31-25-33(3)50(34(4)26-31)54-46-19-17-40(58-46)29-41-18-20-47(59-41)55(51-35(5)27-32(2)28-36(51)6)49-24-22-45(61-49)53(44-21-23-48(54)60-44)39-15-13-37(14-16-39)30-62-56(63)42-11-7-9-38-10-8-12-43(52(38)42)57(62)64/h7-29,58,61H,30H2,1-6H3/b40-29-,41-29-,53-44-,53-45-,54-46+,54-48+,55-47+,55-49+
InChIKeyVSGBZHSKXJFCFA-PONAHFQTSA-N
MW832.02 g/mol
LogP13.46
Rot. Bonds5

About 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 136832857) has the molecular formula C57H45N5O2 and a molecular weight of 832.02 g/mol. Its IUPAC name is 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID136832857
Molecular FormulaC57H45N5O2
Molecular Weight832.02 g/mol
Exact Mass831.36
IUPAC Name2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(CN5C(=O)c6cccc7cccc(c67)C5=O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C57H45N5O2/c1-31-25-33(3)50(34(4)26-31)54-46-19-17-40(58-46)29-41-18-20-47(59-41)55(51-35(5)27-32(2)28-36(51)6)49-24-22-45(61-49)53(44-21-23-48(54)60-44)39-15-13-37(14-16-39)30-62-56(63)42-11-7-9-38-10-8-12-43(52(38)42)57(62)64/h7-29,58,61H,30H2,1-6H3/b40-29-,41-29-,53-44-,53-45-,54-46+,54-48+,55-47+,55-49+
InChIKeyVSGBZHSKXJFCFA-PONAHFQTSA-N
XLogP13.46
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.02
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione (CID 136832857) is 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione is Cc1cc(C)c(-c2c3nc(c(-c4ccc(CN5C(=O)c6cccc7cccc(c67)C5=O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VSGBZHSKXJFCFA-PONAHFQTSA-N. The full InChI is InChI=1S/C57H45N5O2/c1-31-25-33(3)50(34(4)26-31)54-46-19-17-40(58-46)29-41-18-20-47(59-41)55(51-35(5)27-32(2)28-36(51)6)49-24-22-45(61-49)53(44-21-23-48(54)60-44)39-15-13-37(14-16-39)30-62-56(63)42-11-7-9-38-10-8-12-43(52(38)42)57(62)64/h7-29,58,61H,30H2,1-6H3/b40-29-,41-29-,53-44-,53-45-,54-46+,54-48+,55-47+,55-49+.
What are the key properties of 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 832.02 g/mol, XLogP of 13.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 136832857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).