17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C105H93BN6O2S — CID 170671492

About 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 170671492) has the molecular formula C105H93BN6O2S and a molecular weight of 1513.82 g/mol. Its IUPAC name is 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 170671492
• Molecular Formula: C105H93BN6O2S
• Molecular Weight: 1513.82 g/mol
• Exact Mass: 1512.72
• IUPAC Name: 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: CC(C)c1cc2c3c(c1)Oc1ccc(-c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc(-n5c6cc(C(C)(C)C)ccc6c6c7c(ccc65)sc5ccccc57)n4)cc1B3c1cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)n3)ccc1O2
• InChI: InChI=1S/C105H93BN6O2S/c1-59(2)62-48-92-100-93(49-62)114-91-44-31-61(81-56-69(110-85-50-63(101(3,4)5)32-37-72(85)73-38-33-64(51-86(73)110)102(6,7)8)58-96(107-81)111-84-42-45-95-99(77-26-20-23-29-94(77)115-95)98(84)76-41-36-67(54-89(76)111)105(15,16)17)47-79(91)106(100)78-46-60(30-43-90(78)113-92)80-55-68(109-82-27-21-18-24-70(82)71-25-19-22-28-83(71)109)57-97(108-80)112-87-52-65(103(9,10)11)34-39-74(87)75-40-35-66(53-88(75)112)104(12,13)14/h18-59H,1-17H3
• InChIKey: FBCZEVSQHAFIKK-UHFFFAOYSA-N
• XLogP: 26.91
• TPSA: 63.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.82
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 170671492) is 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is CC(C)c1cc2c3c(c1)Oc1ccc(-c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc(-n5c6cc(C(C)(C)C)ccc6c6c7c(ccc65)sc5ccccc57)n4)cc1B3c1cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)n3)ccc1O2.

What is the InChIKey of 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is FBCZEVSQHAFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H93BN6O2S/c1-59(2)62-48-92-100-93(49-62)114-91-44-31-61(81-56-69(110-85-50-63(101(3,4)5)32-37-72(85)73-38-33-64(51-86(73)110)102(6,7)8)58-96(107-81)111-84-42-45-95-99(77-26-20-23-29-94(77)115-95)98(84)76-41-36-67(54-89(76)111)105(15,16)17)47-79(91)106(100)78-46-60(30-43-90(78)113-92)80-55-68(109-82-27-21-18-24-70(82)71-25-19-22-28-83(71)109)57-97(108-80)112-87-52-65(103(9,10)11)34-39-74(87)75-40-35-66(53-88(75)112)104(12,13)14/h18-59H,1-17H3.

What are the key properties of 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 1513.82 g/mol, XLogP of 26.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 170671492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).