buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole

C48H42N2 — CID 145212546

IUPACbuta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
SMILESC/C=C\C(=C/C)n1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(CC)ccc4n5-c4ccccc4)cc3)ccc21.C=CC=C
InChIInChI=1S/C44H36N2.C4H6/c1-4-12-35(6-3)45-41-16-11-10-15-37(41)39-28-33(22-25-43(39)45)31-18-20-32(21-19-31)34-23-26-44-40(29-34)38-27-30(5-2)17-24-42(38)46(44)36-13-8-7-9-14-36;1-3-4-2/h4,6-29H,5H2,1-3H3;3-4H,1-2H2/b12-4-,35-6+;
InChIKeyCXIZIZAQTFWXBQ-OZMHOWIBSA-N
MW646.88 g/mol
LogP13.58
Rot. Bonds7

About buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole

buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole (PubChem CID 145212546) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Namebuta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
PubChem CID145212546
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC Namebuta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
SMILESC/C=C\C(=C/C)n1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(CC)ccc4n5-c4ccccc4)cc3)ccc21.C=CC=C
InChIInChI=1S/C44H36N2.C4H6/c1-4-12-35(6-3)45-41-16-11-10-15-37(41)39-28-33(22-25-43(39)45)31-18-20-32(21-19-31)34-23-26-44-40(29-34)38-27-30(5-2)17-24-42(38)46(44)36-13-8-7-9-14-36;1-3-4-2/h4,6-29H,5H2,1-3H3;3-4H,1-2H2/b12-4-,35-6+;
InChIKeyCXIZIZAQTFWXBQ-OZMHOWIBSA-N
XLogP13.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 513.58
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

3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 145212547
3-[3-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]-5-phenylphenyl]-9-phenylcarbazole
CID 129225827
N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine
CID 139538566
9-phenyl-3-[4-[[4-(4-phenylphenyl)phenyl]methyl]phenyl]carbazole
CID 157272513
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
3,6-bis[4-(3,6-diethylcarbazol-9-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59307006
9-(4-phenylphenyl)-3-[4-[4-[(4-phenylphenyl)methyl]phenyl]phenyl]carbazole
CID 158819686
9-phenyl-3-prop-2-enylcarbazole
CID 123281501
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole
CID 147345719

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole (CID 145212546) is buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole is C/C=C\C(=C/C)n1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(CC)ccc4n5-c4ccccc4)cc3)ccc21.C=CC=C.
What is the InChIKey of buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The InChIKey is CXIZIZAQTFWXBQ-OZMHOWIBSA-N. The full InChI is InChI=1S/C44H36N2.C4H6/c1-4-12-35(6-3)45-41-16-11-10-15-37(41)39-28-33(22-25-43(39)45)31-18-20-32(21-19-31)34-23-26-44-40(29-34)38-27-30(5-2)17-24-42(38)46(44)36-13-8-7-9-14-36;1-3-4-2/h4,6-29H,5H2,1-3H3;3-4H,1-2H2/b12-4-,35-6+;.
What are the key properties of buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole has a molecular weight of 646.88 g/mol, XLogP of 13.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 145212546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).