7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

C34H34N4 — CID 174990477

IUPAC7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(C(C)(C)C)c1
InChIInChI=1S/C34H34N4/c1-33(2,3)22-13-21(14-23(15-22)34(4,5)6)31-19-30-18-28-10-9-26(36-28)16-24-7-8-25(35-24)17-27-11-12-29(37-27)20-32(31)38-30/h7-20,36-37H,1-6H3/b24-16-,25-17-,26-16-,27-17-,28-18-,29-20-,30-18-,32-20-
InChIKeyGSGNCPIMUWNQPW-PWDOTRNNSA-N
MW498.67 g/mol
LogP8.67
Rot. Bonds1

About 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (PubChem CID 174990477) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
PubChem CID174990477
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC Name7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(C(C)(C)C)c1
InChIInChI=1S/C34H34N4/c1-33(2,3)22-13-21(14-23(15-22)34(4,5)6)31-19-30-18-28-10-9-26(36-28)16-24-7-8-25(35-24)17-27-11-12-29(37-27)20-32(31)38-30/h7-20,36-37H,1-6H3/b24-16-,25-17-,26-16-,27-17-,28-18-,29-20-,30-18-,32-20-
InChIKeyGSGNCPIMUWNQPW-PWDOTRNNSA-N
XLogP8.67
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (CID 174990477) is 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is CC(C)(C)c1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(C(C)(C)C)c1.
What is the InChIKey of 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The InChIKey is GSGNCPIMUWNQPW-PWDOTRNNSA-N. The full InChI is InChI=1S/C34H34N4/c1-33(2,3)22-13-21(14-23(15-22)34(4,5)6)31-19-30-18-28-10-9-26(36-28)16-24-7-8-25(35-24)17-27-11-12-29(37-27)20-32(31)38-30/h7-20,36-37H,1-6H3/b24-16-,25-17-,26-16-,27-17-,28-18-,29-20-,30-18-,32-20-.
What are the key properties of 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin has a molecular weight of 498.67 g/mol, XLogP of 8.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 174990477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).