5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole

C52H42BNO2 — CID 176627016

About 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole

5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 176627016) has the molecular formula C52H42BNO2 and a molecular weight of 724.73 g/mol. Its IUPAC name is 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 176627016
• Molecular Formula: C52H42BNO2
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.34
• IUPAC Name: 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: [2H]c1cc2c3c(c1)Oc1c(cc4c(c1-n1c5ccccc5c5cc6c(cc51)C(C)(C)c1ccccc1-6)-c1ccccc1C4(C)C)B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C52H42BNO2/c1-50(2,3)29-23-24-43-39(25-29)53-40-27-38-46(32-17-9-12-19-36(32)52(38,6)7)48(49(40)56-45-22-14-21-44(55-43)47(45)53)54-41-20-13-10-16-31(41)34-26-33-30-15-8-11-18-35(30)51(4,5)37(33)28-42(34)54/h8-28H,1-7H3/i14D
• InChIKey: OPISTSZZBPTJQQ-FCFVPJCTSA-N
• XLogP: 11.42
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole (CID 176627016) is 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole is [2H]c1cc2c3c(c1)Oc1c(cc4c(c1-n1c5ccccc5c5cc6c(cc51)C(C)(C)c1ccccc1-6)-c1ccccc1C4(C)C)B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is OPISTSZZBPTJQQ-FCFVPJCTSA-N. The full InChI is InChI=1S/C52H42BNO2/c1-50(2,3)29-23-24-43-39(25-29)53-40-27-38-46(32-17-9-12-19-36(32)52(38,6)7)48(49(40)56-45-22-14-21-44(55-43)47(45)53)54-41-20-13-10-16-31(41)34-26-33-30-15-8-11-18-35(30)51(4,5)37(33)28-42(34)54/h8-28H,1-7H3/i14D.

What are the key properties of 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole?

5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 724.73 g/mol, XLogP of 11.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(25-tert-butyl-18-deuterio-5,5-dimethyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl)-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 176627016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).