5,10-di(heptadecan-9-yl)indolo[3,2-b]indole

C48H78N2 — CID 121344575

IUPAC5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccccc2c2c1c1ccccc1n2C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C48H78N2/c1-5-9-13-17-21-25-33-41(34-26-22-18-14-10-6-2)49-45-39-31-29-37-43(45)48-47(49)44-38-30-32-40-46(44)50(48)42(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-42H,5-28,33-36H2,1-4H3
InChIKeyUZUKCUVUPOQMED-UHFFFAOYSA-N
MW683.17 g/mol
LogP16.83
Rot. Bonds30

About 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole

5,10-di(heptadecan-9-yl)indolo[3,2-b]indole (PubChem CID 121344575) has the molecular formula C48H78N2 and a molecular weight of 683.17 g/mol. Its IUPAC name is 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
PubChem CID121344575
Molecular FormulaC48H78N2
Molecular Weight683.17 g/mol
Exact Mass682.62
IUPAC Name5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccccc2c2c1c1ccccc1n2C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C48H78N2/c1-5-9-13-17-21-25-33-41(34-26-22-18-14-10-6-2)49-45-39-31-29-37-43(45)48-47(49)44-38-30-32-40-46(44)50(48)42(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-42H,5-28,33-36H2,1-4H3
InChIKeyUZUKCUVUPOQMED-UHFFFAOYSA-N
XLogP16.83
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.17
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59480571
9-(2-decyltetradecyl)carbazole
CID 86094421
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 67247093
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-nonan-3-ylindole-3-carboxylic acid;hydrochloride
CID 90033289
9-(2,2-dimethylhexan-3-yl)carbazole
CID 126526957
1-(1-methylindazol-3-yl)heptan-1-ol
CID 103128650
benzene;9-octylcarbazole
CID 175067369

Frequently Asked Questions

What is the IUPAC name of 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole?
The IUPAC name of 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole (CID 121344575) is 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole.
What is the SMILES notation for 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole?
The canonical SMILES for 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole is CCCCCCCCC(CCCCCCCC)n1c2ccccc2c2c1c1ccccc1n2C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole?
The InChIKey is UZUKCUVUPOQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N2/c1-5-9-13-17-21-25-33-41(34-26-22-18-14-10-6-2)49-45-39-31-29-37-43(45)48-47(49)44-38-30-32-40-46(44)50(48)42(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-42H,5-28,33-36H2,1-4H3.
What are the key properties of 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole?
5,10-di(heptadecan-9-yl)indolo[3,2-b]indole has a molecular weight of 683.17 g/mol, XLogP of 16.83, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(heptadecan-9-yl)indolo[3,2-b]indole is sourced from PubChem (CID 121344575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).