10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]

C85H85BN2 — CID 177290238

About 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]

10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene] (PubChem CID 177290238) has the molecular formula C85H85BN2 and a molecular weight of 1145.44 g/mol. Its IUPAC name is 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene].

Molecular Properties

• Compound Name: 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]
• PubChem CID: 177290238
• Molecular Formula: C85H85BN2
• Molecular Weight: 1145.44 g/mol
• Exact Mass: 1144.68
• IUPAC Name: 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]
• SMILES: CC1(C)CCC(C)(C)c2c1ccc1c2c2c3c(cc4c2n1-c1c(-c2ccc5ccccc5c2)cc2c5c1B4c1cc4c(c6c7c8c(cc(c7n-5c16)C21c2ccccc2-c2ccccc21)C(C)(C)CCC8(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C85H85BN2/c1-77(2)33-37-81(9,10)67-54(77)31-32-62-63(67)64-69-56(79(5,6)35-39-83(69,13)14)44-60-75(64)87(62)72-51(48-30-29-46-23-17-18-24-47(46)41-48)42-58-74-71(72)86(60)61-45-57-70(84(15,16)40-36-80(57,7)8)66-65-68-55(78(3,4)34-38-82(68,11)12)43-59(73(65)88(74)76(61)66)85(58)52-27-21-19-25-49(52)50-26-20-22-28-53(50)85/h17-32,41-45H,33-40H2,1-16H3
• InChIKey: SXTCUTYZXCFYNW-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.44
LogP ≤ 5	19.92
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 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]?

The IUPAC name of 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene] (CID 177290238) is 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene].

What is the SMILES notation for 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]?

The canonical SMILES for 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene] is CC1(C)CCC(C)(C)c2c1ccc1c2c2c3c(cc4c2n1-c1c(-c2ccc5ccccc5c2)cc2c5c1B4c1cc4c(c6c7c8c(cc(c7n-5c16)C21c2ccccc2-c2ccccc21)C(C)(C)CCC8(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]?

The InChIKey is SXTCUTYZXCFYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H85BN2/c1-77(2)33-37-81(9,10)67-54(77)31-32-62-63(67)64-69-56(79(5,6)35-39-83(69,13)14)44-60-75(64)87(62)72-51(48-30-29-46-23-17-18-24-47(46)41-48)42-58-74-71(72)86(60)61-45-57-70(84(15,16)40-36-80(57,7)8)66-65-68-55(78(3,4)34-38-82(68,11)12)43-59(73(65)88(74)76(61)66)85(58)52-27-21-19-25-49(52)50-26-20-22-28-53(50)85/h17-32,41-45H,33-40H2,1-16H3.

What are the key properties of 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene]?

10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene] has a molecular weight of 1145.44 g/mol, XLogP of 19.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10,13,13,18,18,21,21,35,35,38,38,43,43,46,46-hexadecamethyl-28-naphthalen-2-ylspiro[5,30-diaza-2-boratetradecacyclo[28.18.1.15,16.02,7.03,29.04,26.06,15.09,14.017,22.031,40.034,39.041,49.042,47.024,50]pentaconta-1(48),3(29),4(26),6(15),7,9(14),16,22,24(50),27,31(40),32,34(39),41(49),42(47)-pentadecaene-25,9'-fluorene] is sourced from PubChem (CID 177290238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).