molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole

C27H35I2N — CID 161280736

IUPACmolecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole
SMILESC=c1/c(=C(/C)c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2n1C.II
InChIInChI=1S/C27H35N.I2/c1-13-14(2)18(6)24(19(7)15(13)3)22(10)25-23(11)28(12)27-21(9)17(5)16(4)20(8)26(25)27;1-2/h11H2,1-10,12H3;/b25-22+;
InChIKeyVFAXTPGDGWIUNV-OSMRDGEFSA-N
MW627.39 g/mol
LogP7.35
Rot. Bonds1

About molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole

molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole (PubChem CID 161280736) has the molecular formula C27H35I2N and a molecular weight of 627.39 g/mol. Its IUPAC name is molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole.

Molecular Properties

Compound Namemolecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole
PubChem CID161280736
Molecular FormulaC27H35I2N
Molecular Weight627.39 g/mol
Exact Mass627.09
IUPAC Namemolecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole
SMILESC=c1/c(=C(/C)c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2n1C.II
InChIInChI=1S/C27H35N.I2/c1-13-14(2)18(6)24(19(7)15(13)3)22(10)25-23(11)28(12)27-21(9)17(5)16(4)20(8)26(25)27;1-2/h11H2,1-10,12H3;/b25-22+;
InChIKeyVFAXTPGDGWIUNV-OSMRDGEFSA-N
XLogP7.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.39
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole
CID 161280737
1,2,3,4,5,7,8,9-octamethyl-6-(3-methylbut-2-en-2-yl)carbazole
CID 23527720
methane;1,2,3,4,5,6,7,8,9-nonamethylcarbazole
CID 158365814
4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one
CID 72612053
1,3,4,5,6,7-hexamethylindole-2-carboxylic acid
CID 18735240
1,2,3,4,5,7,8,9-octamethyl-6-prop-1-ynylcarbazole
CID 23527710
1,2,3,4,5,6,8,9-octamethyl-7-[(1,2,4,5,6,7,8,9-octamethylcarbazol-3-yl)methyl]carbazole
CID 129087204
1-(1,2,4,5,6,7-hexamethylindol-3-yl)-N-iodomethanamine
CID 131730211
1,2,3,4,6,7-hexamethyl-5-(2,3,4,5,6-pentamethylphenyl)indole
CID 59246608
1,2,3,5,6,7-hexamethyl-4-(2,3,4,5,6-pentamethylphenyl)indole
CID 59246621
4,5,6,7,8,9,10-heptamethyl-2,3-dihydro-1H-pyrrolo[3,4-b]carbazole
CID 58773403
1,2,4,5,6,7-hexamethyl-3-(2-propan-2-yloxyprop-2-enyl)indole
CID 20653325

Frequently Asked Questions

What is the IUPAC name of molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole?
The IUPAC name of molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole (CID 161280736) is molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole.
What is the SMILES notation for molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole?
The canonical SMILES for molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole is C=c1/c(=C(/C)c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2n1C.II.
What is the InChIKey of molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole?
The InChIKey is VFAXTPGDGWIUNV-OSMRDGEFSA-N. The full InChI is InChI=1S/C27H35N.I2/c1-13-14(2)18(6)24(19(7)15(13)3)22(10)25-23(11)28(12)27-21(9)17(5)16(4)20(8)26(25)27;1-2/h11H2,1-10,12H3;/b25-22+;.
What are the key properties of molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole?
molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole has a molecular weight of 627.39 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole is sourced from PubChem (CID 161280736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).