4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one

C44H30N4O4 — CID 5481276

IUPAC4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2c3ccc([nH]3)C(=C3C=CC(=O)C=C3)c3ccc([nH]3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc2[nH]3)C=C1
InChIInChI=1S/C44H30N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-50H/b41-33-,42-35-
InChIKeyOXBXIINNAXASCM-BHHSRIIHSA-N
MW678.75 g/mol
LogP6.21
Rot. Bonds2

About 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one

4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 5481276) has the molecular formula C44H30N4O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID5481276
Molecular FormulaC44H30N4O4
Molecular Weight678.75 g/mol
Exact Mass678.23
IUPAC Name4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2c3ccc([nH]3)C(=C3C=CC(=O)C=C3)c3ccc([nH]3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc2[nH]3)C=C1
InChIInChI=1S/C44H30N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-50H/b41-33-,42-35-
InChIKeyOXBXIINNAXASCM-BHHSRIIHSA-N
XLogP6.21
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one (CID 5481276) is 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=C2c3ccc([nH]3)C(=C3C=CC(=O)C=C3)c3ccc([nH]3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc2[nH]3)C=C1.
What is the InChIKey of 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is OXBXIINNAXASCM-BHHSRIIHSA-N. The full InChI is InChI=1S/C44H30N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-50H/b41-33-,42-35-.
What are the key properties of 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one?
4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 678.75 g/mol, XLogP of 6.21, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 5481276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).