alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin

C50H45AlN4 — CID 174615325

IUPACalumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESCCC1=C(CC)c2nc1c(CC)c1ccc(cc3nc(cc4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C=C3)[nH]1.[AlH3]
InChIInChI=1S/C50H42N4.Al.3H/c1-4-40-41(5-2)49-47(35-23-15-9-16-24-35)50-46(34-21-13-8-14-22-34)45(33-19-11-7-12-20-33)44(54(50)39-25-17-10-18-26-39)32-38-28-27-36(51-38)31-37-29-30-43(52-37)42(6-3)48(40)53-49;;;;/h7-32,52H,4-6H2,1-3H3;;;;/b36-31-,37-31-,38-32-,43-42-,44-32-,48-42-,49-47-,50-47-;;;;
InChIKeyQPTKEHXORMUZJD-QDDPDQCISA-N
MW728.92 g/mol
LogP12.06
Rot. Bonds7

About alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin

alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 174615325) has the molecular formula C50H45AlN4 and a molecular weight of 728.92 g/mol. Its IUPAC name is alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Namealumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID174615325
Molecular FormulaC50H45AlN4
Molecular Weight728.92 g/mol
Exact Mass728.35
IUPAC Namealumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESCCC1=C(CC)c2nc1c(CC)c1ccc(cc3nc(cc4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C=C3)[nH]1.[AlH3]
InChIInChI=1S/C50H42N4.Al.3H/c1-4-40-41(5-2)49-47(35-23-15-9-16-24-35)50-46(34-21-13-8-14-22-34)45(33-19-11-7-12-20-33)44(54(50)39-25-17-10-18-26-39)32-38-28-27-36(51-38)31-37-29-30-43(52-37)42(6-3)48(40)53-49;;;;/h7-32,52H,4-6H2,1-3H3;;;;/b36-31-,37-31-,38-32-,43-42-,44-32-,48-42-,49-47-,50-47-;;;;
InChIKeyQPTKEHXORMUZJD-QDDPDQCISA-N
XLogP12.06
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
CID 174692197
(17,18,20,24-tetraphenyl-22H-porphyrin-2-yl)-λ2-stannane
CID 175455906
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155
8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
CID 175252389
chromium;cobalt;(17,18,20,24-tetraphenyl-3,22-dihydroporphyrin-2-ylidene)methanone
CID 175408706
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
CID 137225760
copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
CID 87145220

Frequently Asked Questions

What is the IUPAC name of alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin (CID 174615325) is alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin is CCC1=C(CC)c2nc1c(CC)c1ccc(cc3nc(cc4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C=C3)[nH]1.[AlH3].
What is the InChIKey of alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is QPTKEHXORMUZJD-QDDPDQCISA-N. The full InChI is InChI=1S/C50H42N4.Al.3H/c1-4-40-41(5-2)49-47(35-23-15-9-16-24-35)50-46(34-21-13-8-14-22-34)45(33-19-11-7-12-20-33)44(54(50)39-25-17-10-18-26-39)32-38-28-27-36(51-38)31-37-29-30-43(52-37)42(6-3)48(40)53-49;;;;/h7-32,52H,4-6H2,1-3H3;;;;/b36-31-,37-31-,38-32-,43-42-,44-32-,48-42-,49-47-,50-47-;;;;.
What are the key properties of alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin?
alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 728.92 g/mol, XLogP of 12.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 174615325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).