3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole

C48H38N2 — CID 145381399

IUPAC3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
SMILESC=C/C=C(\C=C/C)n1c(C=C)c(/C=C\C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)ccc21
InChIInChI=1S/C48H38N2/c1-5-13-39(14-6-2)49-45(8-4)41(15-7-3)43-31-37(25-28-47(43)49)34-20-22-35(23-21-34)38-26-29-48-44(32-38)42-18-11-12-19-46(42)50(48)40-27-24-33-16-9-10-17-36(33)30-40/h5-32H,1,4H2,2-3H3/b14-6-,15-7-,39-13+
InChIKeyKVKDGKXQERMEDA-LSXDEZNTSA-N
MW642.85 g/mol
LogP13.50
Rot. Bonds8

About 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole

3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole (PubChem CID 145381399) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole.

Molecular Properties

Compound Name3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
PubChem CID145381399
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC Name3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
SMILESC=C/C=C(\C=C/C)n1c(C=C)c(/C=C\C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)ccc21
InChIInChI=1S/C48H38N2/c1-5-13-39(14-6-2)49-45(8-4)41(15-7-3)43-31-37(25-28-47(43)49)34-20-22-35(23-21-34)38-26-29-48-44(32-38)42-18-11-12-19-46(42)50(48)40-27-24-33-16-9-10-17-36(33)30-40/h5-32H,1,4H2,2-3H3/b14-6-,15-7-,39-13+
InChIKeyKVKDGKXQERMEDA-LSXDEZNTSA-N
XLogP13.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 513.50
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

ethane;3-[6-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-9,10-diphenylanthracen-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 143933879
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145051771
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
ethane;9-naphthalen-2-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)carbazole
CID 142515451
3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540
3-[4-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-9-phenylcarbazole
CID 126764142
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 164948724
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
3-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 144645714
9-(3,5-dibromophenyl)-3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazole
CID 145163222

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole?
The IUPAC name of 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole (CID 145381399) is 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole.
What is the SMILES notation for 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole?
The canonical SMILES for 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole is C=C/C=C(\C=C/C)n1c(C=C)c(/C=C\C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)ccc21.
What is the InChIKey of 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole?
The InChIKey is KVKDGKXQERMEDA-LSXDEZNTSA-N. The full InChI is InChI=1S/C48H38N2/c1-5-13-39(14-6-2)49-45(8-4)41(15-7-3)43-31-37(25-28-47(43)49)34-20-22-35(23-21-34)38-26-29-48-44(32-38)42-18-11-12-19-46(42)50(48)40-27-24-33-16-9-10-17-36(33)30-40/h5-32H,1,4H2,2-3H3/b14-6-,15-7-,39-13+.
What are the key properties of 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole?
3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole has a molecular weight of 642.85 g/mol, XLogP of 13.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole is sourced from PubChem (CID 145381399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).