9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile

C45H27N5OSi — CID 140822786

IUPAC9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4c5oc6cccnc6c5ccc43)ccc1[Si]2(C)C
InChIInChI=1S/C45H27N5OSi/c1-47-27-11-16-38-33(22-27)32-21-26(25-46)10-15-37(32)49(38)28-12-18-41-34(23-28)35-24-29(13-19-42(35)52(41,2)3)50-36-8-5-4-7-30(36)43-39(50)17-14-31-44-40(51-45(31)43)9-6-20-48-44/h4-24H,2-3H3
InChIKeyBYNHDBOMVHSJTI-UHFFFAOYSA-N
MW681.83 g/mol
LogP10.40
Rot. Bonds2

About 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile

9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 140822786) has the molecular formula C45H27N5OSi and a molecular weight of 681.83 g/mol. Its IUPAC name is 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID140822786
Molecular FormulaC45H27N5OSi
Molecular Weight681.83 g/mol
Exact Mass681.20
IUPAC Name9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4c5oc6cccnc6c5ccc43)ccc1[Si]2(C)C
InChIInChI=1S/C45H27N5OSi/c1-47-27-11-16-38-33(22-27)32-21-26(25-46)10-15-37(32)49(38)28-12-18-41-34(23-28)35-24-29(13-19-42(35)52(41,2)3)50-36-8-5-4-7-30(36)43-39(50)17-14-31-44-40(51-45(31)43)9-6-20-48-44/h4-24H,2-3H3
InChIKeyBYNHDBOMVHSJTI-UHFFFAOYSA-N
XLogP10.40
TPSA64.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile with MolForge

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Related Compounds

6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 140822677
9-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5,5-dimethylbenzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile;9-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5,5-dimethylbenzo[b][1]benzosilol-8-yl]carbazole-3,6-dicarbonitrile;9-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5,5-dimethylbenzo[b][1]benzosilol-8-yl]carbazole-3,6-dicarbonitrile;9-[5,5-dimethyl-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzo[b][1]benzosilol-8-yl]carbazole-3,6-dicarbonitrile
CID 162261222
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
CID 140793963
9-(2-carbazol-9-yl-5,5-dimethylbenzo[b][1]benzosilol-8-yl)carbazole-3-carbonitrile;2-carbazol-9-yl-8-(3-isocyanocarbazol-9-yl)-5-phenylbenzo[b]phosphindole 5-oxide;9-[2-(3-cyanocarbazol-9-yl)-5,5-dimethylbenzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile;9-[2-(3-cyanocarbazol-9-yl)-5,5-dimethylbenzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile
CID 158402917
9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
CID 140823056
9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574415
9-[4-[4-(3-dibenzofuran-4-yl-6-isocyanocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]carbazole-3-carbonitrile
CID 140850505
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140850520
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile
CID 153455486
9-[3-[[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-diphenylsilyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 140842601
9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 153437521

Frequently Asked Questions

What is the IUPAC name of 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile (CID 140822786) is 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4c5oc6cccnc6c5ccc43)ccc1[Si]2(C)C.
What is the InChIKey of 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is BYNHDBOMVHSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5OSi/c1-47-27-11-16-38-33(22-27)32-21-26(25-46)10-15-37(32)49(38)28-12-18-41-34(23-28)35-24-29(13-19-42(35)52(41,2)3)50-36-8-5-4-7-30(36)43-39(50)17-14-31-44-40(51-45(31)43)9-6-20-48-44/h4-24H,2-3H3.
What are the key properties of 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile?
9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 681.83 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 140822786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).