3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

C37H32ClN — CID 154947441

IUPAC3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
SMILESC=C/C=C\C=C(/C)c1ccc(-n2c3cc(Cl)ccc3c3cc4c(cc32)-c2ccccc2C42CCCCC2)cc1
InChIInChI=1S/C37H32ClN/c1-3-4-6-11-25(2)26-14-17-28(18-15-26)39-35-22-27(38)16-19-30(35)32-23-34-31(24-36(32)39)29-12-7-8-13-33(29)37(34)20-9-5-10-21-37/h3-4,6-8,11-19,22-24H,1,5,9-10,20-21H2,2H3/b6-4-,25-11+
InChIKeyTZHHHEYMRBZHBZ-OPLRHUGGSA-N
MW526.12 g/mol
LogP10.81
Rot. Bonds4

About 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (PubChem CID 154947441) has the molecular formula C37H32ClN and a molecular weight of 526.12 g/mol. Its IUPAC name is 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].

Molecular Properties

Compound Name3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
PubChem CID154947441
Molecular FormulaC37H32ClN
Molecular Weight526.12 g/mol
Exact Mass525.22
IUPAC Name3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
SMILESC=C/C=C\C=C(/C)c1ccc(-n2c3cc(Cl)ccc3c3cc4c(cc32)-c2ccccc2C42CCCCC2)cc1
InChIInChI=1S/C37H32ClN/c1-3-4-6-11-25(2)26-14-17-28(18-15-26)39-35-22-27(38)16-19-30(35)32-23-34-31(24-36(32)39)29-12-7-8-13-33(29)37(34)20-9-5-10-21-37/h3-4,6-8,11-19,22-24H,1,5,9-10,20-21H2,2H3/b6-4-,25-11+
InChIKeyTZHHHEYMRBZHBZ-OPLRHUGGSA-N
XLogP10.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The IUPAC name of 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (CID 154947441) is 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].
What is the SMILES notation for 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The canonical SMILES for 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is C=C/C=C\C=C(/C)c1ccc(-n2c3cc(Cl)ccc3c3cc4c(cc32)-c2ccccc2C42CCCCC2)cc1.
What is the InChIKey of 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The InChIKey is TZHHHEYMRBZHBZ-OPLRHUGGSA-N. The full InChI is InChI=1S/C37H32ClN/c1-3-4-6-11-25(2)26-14-17-28(18-15-26)39-35-22-27(38)16-19-30(35)32-23-34-31(24-36(32)39)29-12-7-8-13-33(29)37(34)20-9-5-10-21-37/h3-4,6-8,11-19,22-24H,1,5,9-10,20-21H2,2H3/b6-4-,25-11+.
What are the key properties of 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] has a molecular weight of 526.12 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-5'-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is sourced from PubChem (CID 154947441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).