8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene

C126H204O6 — CID 101447049

IUPAC8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C126H204O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-103-127-121-109-115-97-85-86-99-117-111-123(129-105-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(131-107-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-119(117)101-89-90-102-120-114-126(132-108-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)124(130-106-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4)112-118(120)100-88-87-98-116(115)110-122(121)128-104-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h109-114H,7-84,91-96,103-108H2,1-6H3
InChIKeyBHHZQPZNBCXBDW-UHFFFAOYSA-N
MW1815.01 g/mol
LogP36.14
Rot. Bonds96

About 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene

8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene (PubChem CID 101447049) has the molecular formula C126H204O6 and a molecular weight of 1815.01 g/mol. Its IUPAC name is 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene.

Molecular Properties

Compound Name8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
PubChem CID101447049
Molecular FormulaC126H204O6
Molecular Weight1815.01 g/mol
Exact Mass1813.57
IUPAC Name8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C126H204O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-103-127-121-109-115-97-85-86-99-117-111-123(129-105-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(131-107-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-119(117)101-89-90-102-120-114-126(132-108-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)124(130-106-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4)112-118(120)100-88-87-98-116(115)110-122(121)128-104-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h109-114H,7-84,91-96,103-108H2,1-6H3
InChIKeyBHHZQPZNBCXBDW-UHFFFAOYSA-N
XLogP36.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds96
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001815.01
LogP ≤ 536.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The IUPAC name of 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene (CID 101447049) is 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene.
What is the SMILES notation for 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The canonical SMILES for 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene is CCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2.
What is the InChIKey of 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The InChIKey is BHHZQPZNBCXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H204O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-103-127-121-109-115-97-85-86-99-117-111-123(129-105-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(131-107-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-119(117)101-89-90-102-120-114-126(132-108-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)124(130-106-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4)112-118(120)100-88-87-98-116(115)110-122(121)128-104-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h109-114H,7-84,91-96,103-108H2,1-6H3.
What are the key properties of 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene has a molecular weight of 1815.01 g/mol, XLogP of 36.14, 96 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,18,19,28,29-hexahexadecoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene is sourced from PubChem (CID 101447049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).