indigane;10,12,13,23-tetraphenyl-21H-porphyrin

C44H33InN4 — CID 173339315

IUPACindigane;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.[InH3]
InChIInChI=1S/C44H30N4.In.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;;;;/h1-29,45H;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;
InChIKeyGQRBDLLEBXPRNQ-ZOZUMXJOSA-N
MW732.59 g/mol
LogP9.94
Rot. Bonds4

About indigane;10,12,13,23-tetraphenyl-21H-porphyrin

indigane;10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 173339315) has the molecular formula C44H33InN4 and a molecular weight of 732.59 g/mol. Its IUPAC name is indigane;10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Nameindigane;10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID173339315
Molecular FormulaC44H33InN4
Molecular Weight732.59 g/mol
Exact Mass732.17
IUPAC Nameindigane;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.[InH3]
InChIInChI=1S/C44H30N4.In.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;;;;/h1-29,45H;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;
InChIKeyGQRBDLLEBXPRNQ-ZOZUMXJOSA-N
XLogP9.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.59
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155
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
8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
CID 175252389

Frequently Asked Questions

What is the IUPAC name of indigane;10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of indigane;10,12,13,23-tetraphenyl-21H-porphyrin (CID 173339315) is indigane;10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for indigane;10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for indigane;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.[InH3].
What is the InChIKey of indigane;10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is GQRBDLLEBXPRNQ-ZOZUMXJOSA-N. The full InChI is InChI=1S/C44H30N4.In.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;;;;/h1-29,45H;;;;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;;;.
What are the key properties of indigane;10,12,13,23-tetraphenyl-21H-porphyrin?
indigane;10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 732.59 g/mol, XLogP of 9.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for indigane;10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 173339315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).