12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

C42H29N3OSi — CID 140805693

IUPAC12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)nc(-c3ccccc3)c21
InChIInChI=1S/C42H29N3OSi/c1-47(2)36-19-11-8-16-32(36)39-41(47)38(26-12-4-3-5-13-26)43-42(44-39)27-20-22-28(23-21-27)45-33-17-9-6-14-29(33)30-24-25-35-37(40(30)45)31-15-7-10-18-34(31)46-35/h3-25H,1-2H3
InChIKeyNDPDHOVCCFIIIK-UHFFFAOYSA-N
MW619.80 g/mol
LogP9.61
Rot. Bonds3

About 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 140805693) has the molecular formula C42H29N3OSi and a molecular weight of 619.80 g/mol. Its IUPAC name is 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID140805693
Molecular FormulaC42H29N3OSi
Molecular Weight619.80 g/mol
Exact Mass619.21
IUPAC Name12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)nc(-c3ccccc3)c21
InChIInChI=1S/C42H29N3OSi/c1-47(2)36-19-11-8-16-32(36)39-41(47)38(26-12-4-3-5-13-26)43-42(44-39)27-20-22-28(23-21-27)45-33-17-9-6-14-29(33)30-24-25-35-37(40(30)45)31-15-7-10-18-34(31)46-35/h3-25H,1-2H3
InChIKeyNDPDHOVCCFIIIK-UHFFFAOYSA-N
XLogP9.61
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-4-phenyl-2-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140805334
4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine
CID 154010418
12-(5,5-dimethyl-2,4-diphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzofuro[2,3-a]carbazole
CID 164730372
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
5,5-dimethyl-2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[3,2-d]pyrimidine
CID 164730405
12-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 140805176
12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140805651
14-[4-(2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140805246
5,5-dimethyl-2-(9-phenylcarbazol-3-yl)-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine;5,5-dimethyl-2-(9-phenylcarbazol-3-yl)-4-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine;5,5-dimethyl-4-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzosilolo[3,2-d]pyrimidine
CID 159465866
5,5-dimethyl-4-phenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140804843
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115

Frequently Asked Questions

What is the IUPAC name of 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (CID 140805693) is 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is C[Si]1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc3)nc(-c3ccccc3)c21.
What is the InChIKey of 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is NDPDHOVCCFIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3OSi/c1-47(2)36-19-11-8-16-32(36)39-41(47)38(26-12-4-3-5-13-26)43-42(44-39)27-20-22-28(23-21-27)45-33-17-9-6-14-29(33)30-24-25-35-37(40(30)45)31-15-7-10-18-34(31)46-35/h3-25H,1-2H3.
What are the key properties of 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?
12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 619.80 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 140805693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).