5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin

C77H94N6 — CID 174624947

IUPAC5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1c2ccccc2c2cccc(-c3c4nc(c(-c5cccc6c7ccccc7n(C)c56)c5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c21
InChIInChI=1S/C77H94N6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-55-83-73-46-35-33-40-63(73)65-42-38-44-67(77(65)83)75-69-52-50-61(80-69)57-59-48-47-58(78-59)56-60-49-51-68(79-60)74(70-53-54-71(75)81-70)66-43-37-41-64-62-39-32-34-45-72(62)82(2)76(64)66/h32-35,37-54,56-57,79-80H,3-31,36,55H2,1-2H3/b58-56-,59-57-,60-56-,61-57-,74-68-,74-70-,75-69-,75-71-
InChIKeyDIFQSSKCTWHEEE-CGYRLGQASA-N
MW1103.64 g/mol
LogP23.47
Rot. Bonds33

About 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin

5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin (PubChem CID 174624947) has the molecular formula C77H94N6 and a molecular weight of 1103.64 g/mol. Its IUPAC name is 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin
PubChem CID174624947
Molecular FormulaC77H94N6
Molecular Weight1103.64 g/mol
Exact Mass1102.75
IUPAC Name5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1c2ccccc2c2cccc(-c3c4nc(c(-c5cccc6c7ccccc7n(C)c56)c5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c21
InChIInChI=1S/C77H94N6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-55-83-73-46-35-33-40-63(73)65-42-38-44-67(77(65)83)75-69-52-50-61(80-69)57-59-48-47-58(78-59)56-60-49-51-68(79-60)74(70-53-54-71(75)81-70)66-43-37-41-64-62-39-32-34-45-72(62)82(2)76(64)66/h32-35,37-54,56-57,79-80H,3-31,36,55H2,1-2H3/b58-56-,59-57-,60-56-,61-57-,74-68-,74-70-,75-69-,75-71-
InChIKeyDIFQSSKCTWHEEE-CGYRLGQASA-N
XLogP23.47
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.64
LogP ≤ 523.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin (CID 174624947) is 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1c2ccccc2c2cccc(-c3c4nc(c(-c5cccc6c7ccccc7n(C)c56)c5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c21.
What is the InChIKey of 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin?
The InChIKey is DIFQSSKCTWHEEE-CGYRLGQASA-N. The full InChI is InChI=1S/C77H94N6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-55-83-73-46-35-33-40-63(73)65-42-38-44-67(77(65)83)75-69-52-50-61(80-69)57-59-48-47-58(78-59)56-60-49-51-68(79-60)74(70-53-54-71(75)81-70)66-43-37-41-64-62-39-32-34-45-72(62)82(2)76(64)66/h32-35,37-54,56-57,79-80H,3-31,36,55H2,1-2H3/b58-56-,59-57-,60-56-,61-57-,74-68-,74-70-,75-69-,75-71-.
What are the key properties of 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin?
5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin has a molecular weight of 1103.64 g/mol, XLogP of 23.47, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 174624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).