9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole

C60H40N2Si — CID 164739101

About 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole

9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole (PubChem CID 164739101) has the molecular formula C60H40N2Si and a molecular weight of 817.08 g/mol. Its IUPAC name is 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole
• PubChem CID: 164739101
• Molecular Formula: C60H40N2Si
• Molecular Weight: 817.08 g/mol
• Exact Mass: 816.30
• IUPAC Name: 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole
• SMILES: c1cc(-n2c3ccccc3c3ccccc32)cc([Si]2(c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C60H40N2Si/c1-3-25-47-45(23-1)46-24-2-4-26-48(46)54-32-10-16-38-60(54)63(59-37-15-9-31-53(47)59,43-21-17-19-41(39-43)61-55-33-11-5-27-49(55)50-28-6-12-34-56(50)61)44-22-18-20-42(40-44)62-57-35-13-7-29-51(57)52-30-8-14-36-58(52)62/h1-40H
• InChIKey: PKWMPHVVUIRYRL-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.08
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole (CID 164739101) is 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole is c1cc(-n2c3ccccc3c3ccccc32)cc([Si]2(c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole?

The InChIKey is PKWMPHVVUIRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2Si/c1-3-25-47-45(23-1)46-24-2-4-26-48(46)54-32-10-16-38-60(54)63(59-37-15-9-31-53(47)59,43-21-17-19-41(39-43)61-55-33-11-5-27-49(55)50-28-6-12-34-56(50)61)44-22-18-20-42(40-44)62-57-35-13-7-29-51(57)52-30-8-14-36-58(52)62/h1-40H.

What are the key properties of 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole?

9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole has a molecular weight of 817.08 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[20-(3-carbazol-9-ylphenyl)-20-silapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl]phenyl]carbazole is sourced from PubChem (CID 164739101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).