ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole

C48H49BN2O2 — CID 142353470

IUPACethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole
SMILESC/C(c1ccc(B2OC(C)(C)C(C)(C)O2)nc1)=c1/cccc/c1=C(\C1=Cc2c(n(-c3ccccc3)c3ccccc23)C=CC1)c1ccccc1C.CC
InChIInChI=1S/C46H43BN2O2.C2H6/c1-31-17-10-11-21-36(31)44(33-18-16-26-42-40(29-33)38-23-14-15-25-41(38)49(42)35-19-8-7-9-20-35)39-24-13-12-22-37(39)32(2)34-27-28-43(48-30-34)47-50-45(3,4)46(5,6)51-47;1-2/h7-17,19-30H,18H2,1-6H3;1-2H3/b37-32+,44-39-;
InChIKeyZPFRDFLLZAIBEU-IQGXHFFDSA-N
MW696.74 g/mol
LogP9.58
Rot. Bonds5

About ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole

ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole (PubChem CID 142353470) has the molecular formula C48H49BN2O2 and a molecular weight of 696.74 g/mol. Its IUPAC name is ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole.

Molecular Properties

Compound Nameethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole
PubChem CID142353470
Molecular FormulaC48H49BN2O2
Molecular Weight696.74 g/mol
Exact Mass696.39
IUPAC Nameethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole
SMILESC/C(c1ccc(B2OC(C)(C)C(C)(C)O2)nc1)=c1/cccc/c1=C(\C1=Cc2c(n(-c3ccccc3)c3ccccc23)C=CC1)c1ccccc1C.CC
InChIInChI=1S/C46H43BN2O2.C2H6/c1-31-17-10-11-21-36(31)44(33-18-16-26-42-40(29-33)38-23-14-15-25-41(38)49(42)35-19-8-7-9-20-35)39-24-13-12-22-37(39)32(2)34-27-28-43(48-30-34)47-50-45(3,4)46(5,6)51-47;1-2/h7-17,19-30H,18H2,1-6H3;1-2H3/b37-32+,44-39-;
InChIKeyZPFRDFLLZAIBEU-IQGXHFFDSA-N
XLogP9.58
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole with MolForge

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Related Compounds

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1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-cyclohexyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
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CID 145952355
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CID 145952367
9-[[1-[(3-Fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-1,2,3,4-tetrahydrocarbazole bromide
CID 145952470

Frequently Asked Questions

What is the IUPAC name of ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole?
The IUPAC name of ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole (CID 142353470) is ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole.
What is the SMILES notation for ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole?
The canonical SMILES for ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole is C/C(c1ccc(B2OC(C)(C)C(C)(C)O2)nc1)=c1/cccc/c1=C(\C1=Cc2c(n(-c3ccccc3)c3ccccc23)C=CC1)c1ccccc1C.CC.
What is the InChIKey of ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole?
The InChIKey is ZPFRDFLLZAIBEU-IQGXHFFDSA-N. The full InChI is InChI=1S/C46H43BN2O2.C2H6/c1-31-17-10-11-21-36(31)44(33-18-16-26-42-40(29-33)38-23-14-15-25-41(38)49(42)35-19-8-7-9-20-35)39-24-13-12-22-37(39)32(2)34-27-28-43(48-30-34)47-50-45(3,4)46(5,6)51-47;1-2/h7-17,19-30H,18H2,1-6H3;1-2H3/b37-32+,44-39-;.
What are the key properties of ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole?
ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole has a molecular weight of 696.74 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[(Z)-(2-methylphenyl)-[(6E)-6-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethylidene]cyclohexa-2,4-dien-1-ylidene]methyl]-5-phenyl-8H-cyclohepta[b]indole is sourced from PubChem (CID 142353470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).