24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]

C99H74BN3 — CID 169076648

About 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]

24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene] (PubChem CID 169076648) has the molecular formula C99H74BN3 and a molecular weight of 1316.51 g/mol. Its IUPAC name is 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene].

Molecular Properties

• Compound Name: 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]
• PubChem CID: 169076648
• Molecular Formula: C99H74BN3
• Molecular Weight: 1316.51 g/mol
• Exact Mass: 1315.60
• IUPAC Name: 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1cc2c(cc1N3c1c(-c3ccccc3)cccc1-c1ccccc1)-c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C99H74BN3/c1-97(2,3)69-50-54-88-80(58-69)81-59-70(98(4,5)6)51-55-89(81)101(88)71-52-53-86-90(60-71)102(95-72(64-32-14-8-15-33-64)43-28-44-73(95)65-34-16-9-17-35-65)92-56-68(63-30-12-7-13-31-63)57-93-94(92)100(86)87-62-85-79(78-42-24-27-49-84(78)99(85)82-47-25-22-40-76(82)77-41-23-26-48-83(77)99)61-91(87)103(93)96-74(66-36-18-10-19-37-66)45-29-46-75(96)67-38-20-11-21-39-67/h7-62H,1-6H3
• InChIKey: CRFANZRFPOTOBU-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.51
LogP ≤ 5	24.14
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 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]?

The IUPAC name of 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene] (CID 169076648) is 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene].

What is the SMILES notation for 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]?

The canonical SMILES for 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene] is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1cc2c(cc1N3c1c(-c3ccccc3)cccc1-c1ccccc1)-c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]?

The InChIKey is CRFANZRFPOTOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H74BN3/c1-97(2,3)69-50-54-88-80(58-69)81-59-70(98(4,5)6)51-55-89(81)101(88)71-52-53-86-90(60-71)102(95-72(64-32-14-8-15-33-64)43-28-44-73(95)65-34-16-9-17-35-65)92-56-68(63-30-12-7-13-31-63)57-93-94(92)100(86)87-62-85-79(78-42-24-27-49-84(78)99(85)82-47-25-22-40-76(82)77-41-23-26-48-83(77)99)61-91(87)103(93)96-74(66-36-18-10-19-37-66)45-29-46-75(96)67-38-20-11-21-39-67/h7-62H,1-6H3.

What are the key properties of 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene]?

24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene] has a molecular weight of 1316.51 g/mol, XLogP of 24.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3,6-ditert-butylcarbazol-9-yl)-15,21-bis(2,6-diphenylphenyl)-18-phenylspiro[15,21-diaza-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-dodecaene-5,9'-fluorene] is sourced from PubChem (CID 169076648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).