25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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

C72H56BN3 — CID 176626941

About 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 176626941) has the molecular formula C72H56BN3 and a molecular weight of 974.07 g/mol. Its IUPAC name is 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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: 176626941
• Molecular Formula: C72H56BN3
• Molecular Weight: 974.07 g/mol
• Exact Mass: 973.46
• IUPAC Name: 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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: CC(C)(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4ccccc4c3)c3cc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(C)C)c4c(c31)-c1ccccc1C4(C)C)N2c1ccc2ccccc2c1
• InChI: InChI=1S/C72H56BN3/c1-70(2,3)47-33-36-60-58(39-47)73-68-61(74(60)48-34-31-43-19-8-10-21-45(43)37-48)29-18-30-62(68)75(49-35-32-44-20-9-11-22-46(44)38-49)65-42-64(67-66(69(65)73)52-25-13-16-27-56(52)72(67,6)7)76-59-28-17-14-24-51(59)54-40-57-53(41-63(54)76)50-23-12-15-26-55(50)71(57,4)5/h8-42H,1-7H3
• InChIKey: NEBKINXYLUFACH-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.07
LogP ≤ 5	17.08
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 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 176626941) is 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 CC(C)(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4ccccc4c3)c3cc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(C)C)c4c(c31)-c1ccccc1C4(C)C)N2c1ccc2ccccc2c1.

What is the InChIKey of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 NEBKINXYLUFACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56BN3/c1-70(2,3)47-33-36-60-58(39-47)73-68-61(74(60)48-34-31-43-19-8-10-21-45(43)37-48)29-18-30-62(68)75(49-35-32-44-20-9-11-22-46(44)38-49)65-42-64(67-66(69(65)73)52-25-13-16-27-56(52)72(67,6)7)76-59-28-17-14-24-51(59)54-40-57-53(41-63(54)76)50-23-12-15-26-55(50)71(57,4)5/h8-42H,1-7H3.

What are the key properties of 25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 974.07 g/mol, XLogP of 17.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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)-10,10-dimethyl-15,21-dinaphthalen-2-yl-15,21-diaza-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 176626941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).