2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole

C57H44N2 — CID 129136328

IUPAC2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
SMILESC/C=C\C(=C/C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccc2c(c1)c1cc(-c4ccccc4)ccc1n2-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C57H44N2/c1-5-15-37(6-2)41-24-29-54-48(32-41)50-35-46-45-20-13-14-21-51(45)57(3,4)52(46)36-56(50)59(54)44-28-31-55-49(34-44)47-33-42(39-18-11-8-12-19-39)25-30-53(47)58(55)43-26-22-40(23-27-43)38-16-9-7-10-17-38/h5-36H,1-4H3/b15-5-,37-6+
InChIKeyHRYHWBMLDNKMQW-LSCFSVMKSA-N
MW756.99 g/mol
LogP15.50
Rot. Bonds6

About 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole

2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole (PubChem CID 129136328) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
PubChem CID129136328
Molecular FormulaC57H44N2
Molecular Weight756.99 g/mol
Exact Mass756.35
IUPAC Name2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
SMILESC/C=C\C(=C/C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccc2c(c1)c1cc(-c4ccccc4)ccc1n2-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C57H44N2/c1-5-15-37(6-2)41-24-29-54-48(32-41)50-35-46-45-20-13-14-21-51(45)57(3,4)52(46)36-56(50)59(54)44-28-31-55-49(34-44)47-33-42(39-18-11-8-12-19-39)25-30-53(47)58(55)43-26-22-40(23-27-43)38-16-9-7-10-17-38/h5-36H,1-4H3/b15-5-,37-6+
InChIKeyHRYHWBMLDNKMQW-LSCFSVMKSA-N
XLogP15.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 167041702
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
2-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-[9-[3-[3-[5-(6,9-diphenylcarbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]phenyl]-6-phenylcarbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 139524627
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
7,7-dimethyl-5-phenyl-2-(4-phenylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 170395420
7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
CID 144609405
N-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]-3'-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-4-amine
CID 145271586

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole?
The IUPAC name of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole (CID 129136328) is 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole.
What is the SMILES notation for 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole?
The canonical SMILES for 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole is C/C=C\C(=C/C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccc2c(c1)c1cc(-c4ccccc4)ccc1n2-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3.
What is the InChIKey of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole?
The InChIKey is HRYHWBMLDNKMQW-LSCFSVMKSA-N. The full InChI is InChI=1S/C57H44N2/c1-5-15-37(6-2)41-24-29-54-48(32-41)50-35-46-45-20-13-14-21-51(45)57(3,4)52(46)36-56(50)59(54)44-28-31-55-49(34-44)47-33-42(39-18-11-8-12-19-39)25-30-53(47)58(55)43-26-22-40(23-27-43)38-16-9-7-10-17-38/h5-36H,1-4H3/b15-5-,37-6+.
What are the key properties of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole?
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole has a molecular weight of 756.99 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole is sourced from PubChem (CID 129136328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).