3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol

C52H44N4O3 — CID 135746396

IUPAC3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol
SMILESCC(C)(C)C1=C(O)OC(O)=C(C(C)(C)C)C(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)=C1
InChIInChI=1S/C52H44N4O3/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41/h7-30,57-58H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyKXFRELIBCMMUCY-ZQANTMHOSA-N
MW772.95 g/mol
LogP12.12
Rot. Bonds4

About 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol

3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol (PubChem CID 135746396) has the molecular formula C52H44N4O3 and a molecular weight of 772.95 g/mol. Its IUPAC name is 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol.

Molecular Properties

Compound Name3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol
PubChem CID135746396
Molecular FormulaC52H44N4O3
Molecular Weight772.95 g/mol
Exact Mass772.34
IUPAC Name3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol
SMILESCC(C)(C)C1=C(O)OC(O)=C(C(C)(C)C)C(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)=C1
InChIInChI=1S/C52H44N4O3/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41/h7-30,57-58H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyKXFRELIBCMMUCY-ZQANTMHOSA-N
XLogP12.12
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-24-id-2-ylidene]-1-methoxyprop-1-en-1-olate;nickel(2+)
CID 16720016
zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate
CID 21456666
copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate
CID 21457165
Copper methoxy-[22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate
CID 73209506
(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol
CID 135746340
(E)-[(22Z)-23-amino-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol
CID 135746517
10,20-Bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol
CID 135746534
(E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol
CID 135746547

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol?
The IUPAC name of 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol (CID 135746396) is 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol.
What is the SMILES notation for 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol?
The canonical SMILES for 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol is CC(C)(C)C1=C(O)OC(O)=C(C(C)(C)C)C(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)=C1.
What is the InChIKey of 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol?
The InChIKey is KXFRELIBCMMUCY-ZQANTMHOSA-N. The full InChI is InChI=1S/C52H44N4O3/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41/h7-30,57-58H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol?
3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol has a molecular weight of 772.95 g/mol, XLogP of 12.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diol is sourced from PubChem (CID 135746396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).