3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol

C42H40BN3O2 — CID 163981178

IUPAC3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccc2c3ccccc3n(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4n3)c2c1
InChIInChI=1S/C42H40BN3O2/c1-40(2)33-17-11-8-14-28(33)29-22-20-26(24-34(29)40)38-32-16-9-12-18-35(32)44-39(45-38)46-36-19-13-10-15-30(36)31-23-21-27(25-37(31)46)43(7)48-42(5,6)41(3,4)47/h8-25,47H,1-7H3
InChIKeySYMPAHHOPQVHRZ-UHFFFAOYSA-N
MW629.61 g/mol
LogP9.09
Rot. Bonds6

About 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol

3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 163981178) has the molecular formula C42H40BN3O2 and a molecular weight of 629.61 g/mol. Its IUPAC name is 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID163981178
Molecular FormulaC42H40BN3O2
Molecular Weight629.61 g/mol
Exact Mass629.32
IUPAC Name3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccc2c3ccccc3n(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4n3)c2c1
InChIInChI=1S/C42H40BN3O2/c1-40(2)33-17-11-8-14-28(33)29-22-20-26(24-34(29)40)38-32-16-9-12-18-35(32)44-39(45-38)46-36-19-13-10-15-30(36)31-23-21-27(25-37(31)46)43(7)48-42(5,6)41(3,4)47/h8-25,47H,1-7H3
InChIKeySYMPAHHOPQVHRZ-UHFFFAOYSA-N
XLogP9.09
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125
[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
CID 67701227
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523
9-(4-tetraphenylen-2-ylquinazolin-2-yl)carbazole
CID 177109125
9,9-dimethyl-N-phenyl-N-[4-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 164807901
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-30-naphthalen-1-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603580
9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole
CID 146397159
9-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742742
11-carbazol-9-yl-5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[b]carbazole;11-carbazol-9-yl-5-(4-phenanthren-3-ylquinazolin-2-yl)benzo[b]carbazole;11-carbazol-9-yl-5-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]benzo[b]carbazole
CID 159901232

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol (CID 163981178) is 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol is CB(OC(C)(C)C(C)(C)O)c1ccc2c3ccccc3n(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4n3)c2c1.
What is the InChIKey of 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is SYMPAHHOPQVHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40BN3O2/c1-40(2)33-17-11-8-14-28(33)29-22-20-26(24-34(29)40)38-32-16-9-12-18-35(32)44-39(45-38)46-36-19-13-10-15-30(36)31-23-21-27(25-37(31)46)43(7)48-42(5,6)41(3,4)47/h8-25,47H,1-7H3.
What are the key properties of 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 629.61 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 163981178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).