11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C45H30N2O2 — CID 131743759

IUPAC11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESC/C=C\C=C\C=C\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1cc2c3ccccc3c(=O)n3c(=O)c4ccccc4c(c1)c23
InChIInChI=1S/C45H30N2O2/c1-2-3-4-5-7-14-29-21-23-41-37(25-29)38-26-31(30-15-8-6-9-16-30)22-24-42(38)46(41)32-27-39-33-17-10-12-19-35(33)44(48)47-43(39)40(28-32)34-18-11-13-20-36(34)45(47)49/h2-28H,1H3/b3-2-,5-4+,14-7+
InChIKeyWTZDQFTVHOQQNM-JFBZHLFBSA-N
MW630.75 g/mol
LogP10.47
Rot. Bonds5

About 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 131743759) has the molecular formula C45H30N2O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID131743759
Molecular FormulaC45H30N2O2
Molecular Weight630.75 g/mol
Exact Mass630.23
IUPAC Name11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESC/C=C\C=C\C=C\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1cc2c3ccccc3c(=O)n3c(=O)c4ccccc4c(c1)c23
InChIInChI=1S/C45H30N2O2/c1-2-3-4-5-7-14-29-21-23-41-37(25-29)38-26-31(30-15-8-6-9-16-30)22-24-42(38)46(41)32-27-39-33-17-10-12-19-35(33)44(48)47-43(39)40(28-32)34-18-11-13-20-36(34)45(47)49/h2-28H,1H3/b3-2-,5-4+,14-7+
InChIKeyWTZDQFTVHOQQNM-JFBZHLFBSA-N
XLogP10.47
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-9-(4-methylphenyl)-6-phenylcarbazole
CID 143904791
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 118376481
5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364
11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione
CID 118390382
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
2-(3,5-diphenylphenyl)-5-[4-(3,5-diphenylphenyl)phenyl]phenanthridin-6-one
CID 90379886
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-phenylbenzene
CID 175734121
11-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390299
10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one
CID 166046631

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 131743759) is 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is C/C=C\C=C\C=C\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1cc2c3ccccc3c(=O)n3c(=O)c4ccccc4c(c1)c23.
What is the InChIKey of 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is WTZDQFTVHOQQNM-JFBZHLFBSA-N. The full InChI is InChI=1S/C45H30N2O2/c1-2-3-4-5-7-14-29-21-23-41-37(25-29)38-26-31(30-15-8-6-9-16-30)22-24-42(38)46(41)32-27-39-33-17-10-12-19-35(33)44(48)47-43(39)40(28-32)34-18-11-13-20-36(34)45(47)49/h2-28H,1H3/b3-2-,5-4+,14-7+.
What are the key properties of 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 630.75 g/mol, XLogP of 10.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[(1E,3E,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-9-yl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 131743759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).