10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]

C44H46BNO2 — CID 177242816

IUPAC10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]
SMILESCC1CC2CC3CC4CC1C(C3C4)C21c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C44H46BNO2/c1-25-17-28-21-27-18-26-19-32(25)41(33(27)20-26)44(28)37-14-10-9-13-31(37)34-23-36-35-22-29(45-47-42(2,3)43(4,5)48-45)15-16-39(35)46(40(36)24-38(34)44)30-11-7-6-8-12-30/h6-16,22-28,32-33,41H,17-21H2,1-5H3
InChIKeyQRSXNEVHTNAPRR-UHFFFAOYSA-N
MW631.67 g/mol
LogP9.69
Rot. Bonds2

About 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]

10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] (PubChem CID 177242816) has the molecular formula C44H46BNO2 and a molecular weight of 631.67 g/mol. Its IUPAC name is 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane].

Molecular Properties

Compound Name10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]
PubChem CID177242816
Molecular FormulaC44H46BNO2
Molecular Weight631.67 g/mol
Exact Mass631.36
IUPAC Name10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]
SMILESCC1CC2CC3CC4CC1C(C3C4)C21c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C44H46BNO2/c1-25-17-28-21-27-18-26-19-32(25)41(33(27)20-26)44(28)37-14-10-9-13-31(37)34-23-36-35-22-29(45-47-42(2,3)43(4,5)48-45)15-16-39(35)46(40(36)24-38(34)44)30-11-7-6-8-12-30/h6-16,22-28,32-33,41H,17-21H2,1-5H3
InChIKeyQRSXNEVHTNAPRR-UHFFFAOYSA-N
XLogP9.69
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] with MolForge

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Related Compounds

9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 164810145
2'-chlorospiro[adamantane-2,9'-fluorene];2,9-di(spiro[adamantane-2,9'-fluorene]-2'-yl)carbazole;methane;9-spiro[adamantane-2,9'-fluorene]-2'-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 165075254
4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 174020527
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792
3,10-diphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-a]carbazole
CID 144781048
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
5-naphthalen-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
CID 145318504
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
N-[4-[4-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164787642

Frequently Asked Questions

What is the IUPAC name of 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]?
The IUPAC name of 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] (CID 177242816) is 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane].
What is the SMILES notation for 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]?
The canonical SMILES for 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] is CC1CC2CC3CC4CC1C(C3C4)C21c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]?
The InChIKey is QRSXNEVHTNAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46BNO2/c1-25-17-28-21-27-18-26-19-32(25)41(33(27)20-26)44(28)37-14-10-9-13-31(37)34-23-36-35-22-29(45-47-42(2,3)43(4,5)48-45)15-16-39(35)46(40(36)24-38(34)44)30-11-7-6-8-12-30/h6-16,22-28,32-33,41H,17-21H2,1-5H3.
What are the key properties of 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane]?
10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] has a molecular weight of 631.67 g/mol, XLogP of 9.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-methyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indeno[2,1-b]carbazole-7,12'-tetracyclo[6.3.1.14,11.02,6]tridecane] is sourced from PubChem (CID 177242816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).