25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

C50H39BN2O2 — CID 176626669

About 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626669) has the molecular formula C50H39BN2O2 and a molecular weight of 710.69 g/mol. Its IUPAC name is 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176626669
• Molecular Formula: C50H39BN2O2
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.31
• IUPAC Name: 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cn1c2ccccc2c2c3c(cc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(C)C)c21)Oc1cccc2c1B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C50H39BN2O2/c1-49(2,3)28-22-23-41-36(24-28)51-46-42(54-41)20-13-21-43(46)55-44-27-40(48-45(47(44)51)31-16-9-11-18-37(31)52(48)6)53-38-19-12-8-15-30(38)33-25-35-32(26-39(33)53)29-14-7-10-17-34(29)50(35,4)5/h7-27H,1-6H3
• InChIKey: GQDRQWOPAWSKBO-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (CID 176626669) is 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is Cn1c2ccccc2c2c3c(cc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(C)C)c21)Oc1cccc2c1B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is GQDRQWOPAWSKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39BN2O2/c1-49(2,3)28-22-23-41-36(24-28)51-46-42(54-41)20-13-21-43(46)55-44-27-40(48-45(47(44)51)31-16-9-11-18-37(31)52(48)6)53-38-19-12-8-15-30(38)33-25-35-32(26-39(33)53)29-14-7-10-17-34(29)50(35,4)5/h7-27H,1-6H3.

What are the key properties of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 710.69 g/mol, XLogP of 10.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).