3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole

C35H29BN2O2 — CID 123245503

IUPAC3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)31-18-17-26(27-13-9-10-14-28(27)31)23-15-19-32-29(21-23)30-22-24(37-5)16-20-33(30)38(32)25-11-7-6-8-12-25/h6-22H,1-4H3
InChIKeyDKNIKGQXHYDSAI-UHFFFAOYSA-N
MW520.44 g/mol
LogP8.45
Rot. Bonds3

About 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole

3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole (PubChem CID 123245503) has the molecular formula C35H29BN2O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole.

Molecular Properties

Compound Name3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole
PubChem CID123245503
Molecular FormulaC35H29BN2O2
Molecular Weight520.44 g/mol
Exact Mass520.23
IUPAC Name3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)31-18-17-26(27-13-9-10-14-28(27)31)23-15-19-32-29(21-23)30-22-24(37-5)16-20-33(30)38(32)25-11-7-6-8-12-25/h6-22H,1-4H3
InChIKeyDKNIKGQXHYDSAI-UHFFFAOYSA-N
XLogP8.45
TPSA27.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 140795168
3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 140780729
9-phenyl-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-yl]carbazole
CID 156678260
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455091

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole?
The IUPAC name of 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole (CID 123245503) is 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole.
What is the SMILES notation for 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole?
The canonical SMILES for 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole?
The InChIKey is DKNIKGQXHYDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)31-18-17-26(27-13-9-10-14-28(27)31)23-15-19-32-29(21-23)30-22-24(37-5)16-20-33(30)38(32)25-11-7-6-8-12-25/h6-22H,1-4H3.
What are the key properties of 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole?
3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole has a molecular weight of 520.44 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole is sourced from PubChem (CID 123245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).