3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]

C67H71BN2 — CID 177289950

About 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]

3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene] (PubChem CID 177289950) has the molecular formula C67H71BN2 and a molecular weight of 915.13 g/mol. Its IUPAC name is 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]
• PubChem CID: 177289950
• Molecular Formula: C67H71BN2
• Molecular Weight: 915.13 g/mol
• Exact Mass: 914.57
• IUPAC Name: 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2ccc3c4c2-n2c5c(cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c52)B4c1ccc(C(C)(C)C)c2c4cc(C(C)(C)C)ccc4n-3c12
• InChI: InChI=1S/C67H71BN2/c1-61(2,3)36-19-22-46-41(29-36)42-30-37(62(4,5)6)20-23-47(42)67(46)49-25-28-54-56-59(49)70-57-43(32-39(34-50(57)67)64(10,11)12)44-33-40(65(13,14)15)35-52(58(44)70)68(56)51-26-24-48(66(16,17)18)55-45-31-38(63(7,8)9)21-27-53(45)69(54)60(51)55/h19-35H,1-18H3
• InChIKey: QEULAXGTCBOZJV-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.13
LogP ≤ 5	15.49
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 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]?

The IUPAC name of 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene] (CID 177289950) is 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene] is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2ccc3c4c2-n2c5c(cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c52)B4c1ccc(C(C)(C)C)c2c4cc(C(C)(C)C)ccc4n-3c12.

What is the InChIKey of 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]?

The InChIKey is QEULAXGTCBOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71BN2/c1-61(2,3)36-19-22-46-41(29-36)42-30-37(62(4,5)6)20-23-47(42)67(46)49-25-28-54-56-59(49)70-57-43(32-39(34-50(57)67)64(10,11)12)44-33-40(65(13,14)15)35-52(58(44)70)68(56)51-26-24-48(66(16,17)18)55-45-31-38(63(7,8)9)21-27-53(45)69(54)60(51)55/h19-35H,1-18H3.

What are the key properties of 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]?

3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene] has a molecular weight of 915.13 g/mol, XLogP of 15.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6',9,14,26,30-hexatert-butylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177289950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).