alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin

C50H43AlN4O — CID 174724155

IUPACalumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C=CCOCC=C.[AlH3]
InChIInChI=1S/C44H30N4.C6H10O.Al.3H/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;1-3-5-7-6-4-2;;;;/h1-29,45H;3-4H,1-2,5-6H2;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;;
InChIKeyMFCIHQMBFCADGJ-NGLHPFRESA-N
MW742.90 g/mol
LogP11.31
Rot. Bonds8

About alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin

alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 174724155) has the molecular formula C50H43AlN4O and a molecular weight of 742.90 g/mol. Its IUPAC name is alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Namealumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID174724155
Molecular FormulaC50H43AlN4O
Molecular Weight742.90 g/mol
Exact Mass742.33
IUPAC Namealumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C=CCOCC=C.[AlH3]
InChIInChI=1S/C44H30N4.C6H10O.Al.3H/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;1-3-5-7-6-4-2;;;;/h1-29,45H;3-4H,1-2,5-6H2;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;;
InChIKeyMFCIHQMBFCADGJ-NGLHPFRESA-N
XLogP11.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
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CID 87932024
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
CID 174745904
(17,18,20,24-tetraphenyl-22H-porphyrin-2-yl)-λ2-stannane
CID 175455906
iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin
CID 87275262
8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
CID 174692197
3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
CID 175118487
quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
CID 175380370
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CID 87145220

Frequently Asked Questions

What is the IUPAC name of alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin (CID 174724155) is alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin is C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C=CCOCC=C.[AlH3].
What is the InChIKey of alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is MFCIHQMBFCADGJ-NGLHPFRESA-N. The full InChI is InChI=1S/C44H30N4.C6H10O.Al.3H/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;1-3-5-7-6-4-2;;;;/h1-29,45H;3-4H,1-2,5-6H2;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;;.
What are the key properties of alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin?
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 742.90 g/mol, XLogP of 11.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 174724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).