15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine

C86H66BN3 — CID 167359733

About 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine

15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine (PubChem CID 167359733) has the molecular formula C86H66BN3 and a molecular weight of 1152.31 g/mol. Its IUPAC name is 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine.

Molecular Properties

• Compound Name: 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine
• PubChem CID: 167359733
• Molecular Formula: C86H66BN3
• Molecular Weight: 1152.31 g/mol
• Exact Mass: 1151.53
• IUPAC Name: 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine
• SMILES: CC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)-c6ccccc6C8(C)C)c6cc(N(c8cccc9ccccc89)c8cccc9ccccc89)cc3c64)-c3ccccc3C7(C)C)C(C)(C)c3ccccc3-5)ccc21
• InChI: InChI=1S/C86H66BN3/c1-83(2)66-33-17-13-29-58(66)62-43-53(39-41-70(62)83)88-78-47-64-60-31-15-19-35-68(60)85(5,6)72(64)49-74(78)87-75-50-73-65(61-32-16-20-36-69(61)86(73,7)8)48-79(75)89(54-40-42-71-63(44-54)59-30-14-18-34-67(59)84(71,3)4)81-46-55(45-80(88)82(81)87)90(76-37-21-25-51-23-9-11-27-56(51)76)77-38-22-26-52-24-10-12-28-57(52)77/h9-50H,1-8H3
• InChIKey: RFXJOXAVWDJPAD-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.31
LogP ≤ 5	20.77
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 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine?

The IUPAC name of 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine (CID 167359733) is 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine.

What is the SMILES notation for 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine?

The canonical SMILES for 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine is CC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)-c6ccccc6C8(C)C)c6cc(N(c8cccc9ccccc89)c8cccc9ccccc89)cc3c64)-c3ccccc3C7(C)C)C(C)(C)c3ccccc3-5)ccc21.

What is the InChIKey of 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine?

The InChIKey is RFXJOXAVWDJPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H66BN3/c1-83(2)66-33-17-13-29-58(66)62-43-53(39-41-70(62)83)88-78-47-64-60-31-15-19-35-68(60)85(5,6)72(64)49-74(78)87-75-50-73-65(61-32-16-20-36-69(61)86(73,7)8)48-79(75)89(54-40-42-71-63(44-54)59-30-14-18-34-67(59)84(71,3)4)81-46-55(45-80(88)82(81)87)90(76-37-21-25-51-23-9-11-27-56(51)76)77-38-22-26-52-24-10-12-28-57(52)77/h9-50H,1-8H3.

What are the key properties of 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine?

15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine has a molecular weight of 1152.31 g/mol, XLogP of 20.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(9,9-dimethylfluoren-3-yl)-5,5,31,31-tetramethyl-N,N-dinaphthalen-1-yl-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine is sourced from PubChem (CID 167359733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).