3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C42H68N2O — CID 155326637

IUPAC3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(N2C3CCCCC3C3CC(C4CCC5C6CCCCC6N(C6CCC7OC8CCCCC8C7C6)C5C4)CCC32)CC1
InChIInChI=1S/C42H68N2O/c1-2-10-29(11-3-1)43-38-16-8-5-13-32(38)35-24-27(19-22-39(35)43)28-18-21-33-31-12-4-7-15-37(31)44(40(33)25-28)30-20-23-42-36(26-30)34-14-6-9-17-41(34)45-42/h27-42H,1-26H2
InChIKeyWQGRLYRBFNETKW-UHFFFAOYSA-N
MW617.02 g/mol
LogP9.76
Rot. Bonds3

About 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 155326637) has the molecular formula C42H68N2O and a molecular weight of 617.02 g/mol. Its IUPAC name is 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID155326637
Molecular FormulaC42H68N2O
Molecular Weight617.02 g/mol
Exact Mass616.53
IUPAC Name3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(N2C3CCCCC3C3CC(C4CCC5C6CCCCC6N(C6CCC7OC8CCCCC8C7C6)C5C4)CCC32)CC1
InChIInChI=1S/C42H68N2O/c1-2-10-29(11-3-1)43-38-16-8-5-13-32(38)35-24-27(19-22-39(35)43)28-18-21-33-31-12-4-7-15-37(31)44(40(33)25-28)30-20-23-42-36(26-30)34-14-6-9-17-41(34)45-42/h27-42H,1-26H2
InChIKeyWQGRLYRBFNETKW-UHFFFAOYSA-N
XLogP9.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.02
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 155326637) is 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(N2C3CCCCC3C3CC(C4CCC5C6CCCCC6N(C6CCC7OC8CCCCC8C7C6)C5C4)CCC32)CC1.
What is the InChIKey of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is WQGRLYRBFNETKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O/c1-2-10-29(11-3-1)43-38-16-8-5-13-32(38)35-24-27(19-22-39(35)43)28-18-21-33-31-12-4-7-15-37(31)44(40(33)25-28)30-20-23-42-36(26-30)34-14-6-9-17-41(34)45-42/h27-42H,1-26H2.
What are the key properties of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 617.02 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 155326637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).