3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene

C106H102 — CID 58282369

About 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene

3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene (PubChem CID 58282369) has the molecular formula C106H102 and a molecular weight of 1375.98 g/mol. Its IUPAC name is 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene.

Molecular Properties

• Compound Name: 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
• PubChem CID: 58282369
• Molecular Formula: C106H102
• Molecular Weight: 1375.98 g/mol
• Exact Mass: 1374.80
• IUPAC Name: 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3cc4c(-c5cc(C(C)(C)C)cc6c5-c5ccc(C(C)(C)C)cc5C6(C)C)c5c(c(-c6cc(C(C)(C)C)cc7c6-c6ccc(C(C)(C)C)cc6C7(C)C)c4cc3c2)-c2ccc3c4c(ccc-5c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C106H102/c1-99(2,3)65-39-41-73-83(55-65)105(19,20)85-57-69(103(13,14)15)53-81(89(73)85)93-79-50-62-38-37-61(64-48-67(101(7,8)9)52-68(49-64)102(10,11)12)47-63(62)51-80(79)94(82-54-70(104(16,17)18)58-86-90(82)74-42-40-66(100(4,5)6)56-84(74)106(86,21)22)98-78-46-44-76-91-75(43-45-77(92(78)91)97(93)98)95-87(59-31-25-23-26-32-59)71-35-29-30-36-72(71)88(96(76)95)60-33-27-24-28-34-60/h23-58H,1-22H3
• InChIKey: NKNKRRVFWMSVMA-UHFFFAOYSA-N
• XLogP: 30.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.98
LogP ≤ 5	30.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The IUPAC name of 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene (CID 58282369) is 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene.

What is the SMILES notation for 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The canonical SMILES for 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene is CC(C)(C)c1cc(-c2ccc3cc4c(-c5cc(C(C)(C)C)cc6c5-c5ccc(C(C)(C)C)cc5C6(C)C)c5c(c(-c6cc(C(C)(C)C)cc7c6-c6ccc(C(C)(C)C)cc6C7(C)C)c4cc3c2)-c2ccc3c4c(ccc-5c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The InChIKey is NKNKRRVFWMSVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H102/c1-99(2,3)65-39-41-73-83(55-65)105(19,20)85-57-69(103(13,14)15)53-81(89(73)85)93-79-50-62-38-37-61(64-48-67(101(7,8)9)52-68(49-64)102(10,11)12)47-63(62)51-80(79)94(82-54-70(104(16,17)18)58-86-90(82)74-42-40-66(100(4,5)6)56-84(74)106(86,21)22)98-78-46-44-76-91-75(43-45-77(92(78)91)97(93)98)95-87(59-31-25-23-26-32-59)71-35-29-30-36-72(71)88(96(76)95)60-33-27-24-28-34-60/h23-58H,1-22H3.

What are the key properties of 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene has a molecular weight of 1375.98 g/mol, XLogP of 30.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene is sourced from PubChem (CID 58282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).