(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole

C44H56N2O4S2 — CID 101448498

IUPAC(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3[C@H]3[C@@H]2c2ccccc2N3S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C44H56N2O4S2/c1-25(2)31-21-35(27(5)6)43(36(22-31)28(7)8)51(47,48)45-39-19-15-13-17-33(39)42-41(45)34-18-14-16-20-40(34)46(42)52(49,50)44-37(29(9)10)23-32(26(3)4)24-38(44)30(11)12/h13-30,41-42H,1-12H3/t41-,42-/m0/s1
InChIKeyOFQGVOJCINFHML-COCZKOEFSA-N
MW741.08 g/mol
LogP11.63
Rot. Bonds10

About (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole

(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole (PubChem CID 101448498) has the molecular formula C44H56N2O4S2 and a molecular weight of 741.08 g/mol. Its IUPAC name is (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole.

Molecular Properties

Compound Name(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole
PubChem CID101448498
Molecular FormulaC44H56N2O4S2
Molecular Weight741.08 g/mol
Exact Mass740.37
IUPAC Name(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3[C@H]3[C@@H]2c2ccccc2N3S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C44H56N2O4S2/c1-25(2)31-21-35(27(5)6)43(36(22-31)28(7)8)51(47,48)45-39-19-15-13-17-33(39)42-41(45)34-18-14-16-20-40(34)46(42)52(49,50)44-37(29(9)10)23-32(26(3)4)24-38(44)30(11)12/h13-30,41-42H,1-12H3/t41-,42-/m0/s1
InChIKeyOFQGVOJCINFHML-COCZKOEFSA-N
XLogP11.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 27332586
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CID 11007699
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CID 90586582
1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 121142477
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CID 90254730
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Frequently Asked Questions

What is the IUPAC name of (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole?
The IUPAC name of (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole (CID 101448498) is (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole.
What is the SMILES notation for (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole?
The canonical SMILES for (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3[C@H]3[C@@H]2c2ccccc2N3S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole?
The InChIKey is OFQGVOJCINFHML-COCZKOEFSA-N. The full InChI is InChI=1S/C44H56N2O4S2/c1-25(2)31-21-35(27(5)6)43(36(22-31)28(7)8)51(47,48)45-39-19-15-13-17-33(39)42-41(45)34-18-14-16-20-40(34)46(42)52(49,50)44-37(29(9)10)23-32(26(3)4)24-38(44)30(11)12/h13-30,41-42H,1-12H3/t41-,42-/m0/s1.
What are the key properties of (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole?
(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole has a molecular weight of 741.08 g/mol, XLogP of 11.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole is sourced from PubChem (CID 101448498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).