5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole

C45H33NO — CID 170040402

IUPAC5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole
SMILESC=C/C=C\C(=C/C)n1c2ccccc2c2cc3cccc(-c4cccc(-c5ccc6c7c(cccc57)C5C=CC=CC5O6)c4)c3cc21
InChIInChI=1S/C45H33NO/c1-3-5-16-32(4-2)46-41-22-8-6-17-35(41)40-27-31-15-11-19-33(39(31)28-42(40)46)29-13-10-14-30(26-29)34-24-25-44-45-37(34)20-12-21-38(45)36-18-7-9-23-43(36)47-44/h3-28,36,43H,1H2,2H3/b16-5-,32-4+
InChIKeyARSAFUJFOOLZJZ-FRFDAKLISA-N
MW603.77 g/mol
LogP12.01
Rot. Bonds5

About 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole (PubChem CID 170040402) has the molecular formula C45H33NO and a molecular weight of 603.77 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole
PubChem CID170040402
Molecular FormulaC45H33NO
Molecular Weight603.77 g/mol
Exact Mass603.26
IUPAC Name5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole
SMILESC=C/C=C\C(=C/C)n1c2ccccc2c2cc3cccc(-c4cccc(-c5ccc6c7c(cccc57)C5C=CC=CC5O6)c4)c3cc21
InChIInChI=1S/C45H33NO/c1-3-5-16-32(4-2)46-41-22-8-6-17-35(41)40-27-31-15-11-19-33(39(31)28-42(40)46)29-13-10-14-30(26-29)34-24-25-44-45-37(34)20-12-21-38(45)36-18-7-9-23-43(36)47-44/h3-28,36,43H,1H2,2H3/b16-5-,32-4+
InChIKeyARSAFUJFOOLZJZ-FRFDAKLISA-N
XLogP12.01
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole (CID 170040402) is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole is C=C/C=C\C(=C/C)n1c2ccccc2c2cc3cccc(-c4cccc(-c5ccc6c7c(cccc57)C5C=CC=CC5O6)c4)c3cc21.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole?
The InChIKey is ARSAFUJFOOLZJZ-FRFDAKLISA-N. The full InChI is InChI=1S/C45H33NO/c1-3-5-16-32(4-2)46-41-22-8-6-17-35(41)40-27-31-15-11-19-33(39(31)28-42(40)46)29-13-10-14-30(26-29)34-24-25-44-45-37(34)20-12-21-38(45)36-18-7-9-23-43(36)47-44/h3-28,36,43H,1H2,2H3/b16-5-,32-4+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole?
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole has a molecular weight of 603.77 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 170040402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).