bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C120H107BCl2N6O2 — CID 157295330

IUPACbis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccc(Cl)nc2-c2nc(Cl)ccc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/2C43H36N2.C21H25BO2.C13H10Cl2N2/c2*1-41(2)31-13-9-7-11-27(31)29-17-15-25(23-35(29)41)37-21-19-33-39(44-37)40-34(43(33,5)6)20-22-38(45-40)26-16-18-30-28-12-8-10-14-32(28)42(3,4)36(30)24-26;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-13(2)7-3-5-9(14)16-11(7)12-8(13)4-6-10(15)17-12/h2*7-24H,1-6H3;7-13H,1-6H3;3-6H,1-2H3
InChIKeyBBGWTRVOBPCTNY-UHFFFAOYSA-N
MW1746.93 g/mol
LogP29.84
Rot. Bonds5

About bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157295330) has the molecular formula C120H107BCl2N6O2 and a molecular weight of 1746.93 g/mol. Its IUPAC name is bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157295330
Molecular FormulaC120H107BCl2N6O2
Molecular Weight1746.93 g/mol
Exact Mass1744.79
IUPAC Namebis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccc(Cl)nc2-c2nc(Cl)ccc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/2C43H36N2.C21H25BO2.C13H10Cl2N2/c2*1-41(2)31-13-9-7-11-27(31)29-17-15-25(23-35(29)41)37-21-19-33-39(44-37)40-34(43(33,5)6)20-22-38(45-40)26-16-18-30-28-12-8-10-14-32(28)42(3,4)36(30)24-26;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-13(2)7-3-5-9(14)16-11(7)12-8(13)4-6-10(15)17-12/h2*7-24H,1-6H3;7-13H,1-6H3;3-6H,1-2H3
InChIKeyBBGWTRVOBPCTNY-UHFFFAOYSA-N
XLogP29.84
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001746.93
LogP ≤ 529.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161471658
2-(6-chloro-9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162044595
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 159359482
8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 148814479
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 66594001
2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88889202
2-(9,9-dimethylfluoren-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169262142
6-(9,9-dimethylfluoren-2-yl)-2-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-3-phenylpyridine
CID 58881124
2-[7-(5,5-dimethylindeno[1,2-b]pyridin-2-yl)phenanthren-2-yl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747213
2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
2-(12,12-dimethylspiro[indeno[1,2-b]fluorene-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140843680

Frequently Asked Questions

What is the IUPAC name of bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157295330) is bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2ccc(Cl)nc2-c2nc(Cl)ccc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(n3)-c3nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3C4(C)C)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BBGWTRVOBPCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H36N2.C21H25BO2.C13H10Cl2N2/c2*1-41(2)31-13-9-7-11-27(31)29-17-15-25(23-35(29)41)37-21-19-33-39(44-37)40-34(43(33,5)6)20-22-38(45-40)26-16-18-30-28-12-8-10-14-32(28)42(3,4)36(30)24-26;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-13(2)7-3-5-9(14)16-11(7)12-8(13)4-6-10(15)17-12/h2*7-24H,1-6H3;7-13H,1-6H3;3-6H,1-2H3.
What are the key properties of bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1746.93 g/mol, XLogP of 29.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157295330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).