12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole

C59H46N2 — CID 170314412

About 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole

12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole (PubChem CID 170314412) has the molecular formula C59H46N2 and a molecular weight of 783.03 g/mol. Its IUPAC name is 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole
• PubChem CID: 170314412
• Molecular Formula: C59H46N2
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.37
• IUPAC Name: 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole
• SMILES: C#CCC1(CC)c2ccccc2-c2ccc(-c3c4c5ccccc5n(CC)c4c(-c4ccc5c(c4)C(CC#C)(CC#C)c4ccccc4-5)c4c5ccccc5n(CC)c34)cc21
• InChI: InChI=1S/C59H46N2/c1-7-33-58(10-4)46-25-17-13-21-40(46)42-31-29-38(36-48(42)58)52-54-44-23-15-19-27-50(44)61(12-6)57(54)53(55-45-24-16-20-28-51(45)60(11-5)56(52)55)39-30-32-43-41-22-14-18-26-47(41)59(34-8-2,35-9-3)49(43)37-39/h1-3,13-32,36-37H,10-12,33-35H2,4-6H3
• InChIKey: VQGZWFKVPXPZPZ-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole?

The IUPAC name of 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole (CID 170314412) is 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole.

What is the SMILES notation for 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole?

The canonical SMILES for 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole is C#CCC1(CC)c2ccccc2-c2ccc(-c3c4c5ccccc5n(CC)c4c(-c4ccc5c(c4)C(CC#C)(CC#C)c4ccccc4-5)c4c5ccccc5n(CC)c34)cc21.

What is the InChIKey of 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole?

The InChIKey is VQGZWFKVPXPZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2/c1-7-33-58(10-4)46-25-17-13-21-40(46)42-31-29-38(36-48(42)58)52-54-44-23-15-19-27-50(44)61(12-6)57(54)53(55-45-24-16-20-28-51(45)60(11-5)56(52)55)39-30-32-43-41-22-14-18-26-47(41)59(34-8-2,35-9-3)49(43)37-39/h1-3,13-32,36-37H,10-12,33-35H2,4-6H3.

What are the key properties of 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole?

12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole has a molecular weight of 783.03 g/mol, XLogP of 14.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9,9-bis(prop-2-ynyl)fluoren-2-yl]-5,11-diethyl-6-(9-ethyl-9-prop-2-ynylfluoren-2-yl)indolo[3,2-b]carbazole is sourced from PubChem (CID 170314412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).