27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene

C66H46BN3 — CID 176826073

About 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene

27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene (PubChem CID 176826073) has the molecular formula C66H46BN3 and a molecular weight of 891.93 g/mol. Its IUPAC name is 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene.

Molecular Properties

• Compound Name: 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene
• PubChem CID: 176826073
• Molecular Formula: C66H46BN3
• Molecular Weight: 891.93 g/mol
• Exact Mass: 891.38
• IUPAC Name: 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene
• SMILES: CC(C)c1ccc2c(c1)B1c3c(cc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3-n3c4c1cc(C(C)C)cc4c1ccc4ccccc4c13)N2c1cccc2ccccc12
• InChI: InChI=1S/C66H46BN3/c1-37(2)42-28-30-56-53(33-42)67-54-34-43(38(3)4)32-52-51-29-26-40-15-6-8-19-46(40)65(51)70(66(52)54)60-36-44(35-59(64(60)67)69(56)55-24-12-16-39-14-5-7-18-45(39)55)68-57-25-13-23-50-48-21-10-9-20-47(48)49-22-11-17-41-27-31-58(68)63(61(41)49)62(50)57/h5-38H,1-4H3
• InChIKey: DWEPXUWMHMNNRA-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.93
LogP ≤ 5	15.85
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 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene?

The IUPAC name of 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene (CID 176826073) is 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene.

What is the SMILES notation for 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene?

The canonical SMILES for 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene is CC(C)c1ccc2c(c1)B1c3c(cc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3-n3c4c1cc(C(C)C)cc4c1ccc4ccccc4c13)N2c1cccc2ccccc12.

What is the InChIKey of 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene?

The InChIKey is DWEPXUWMHMNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46BN3/c1-37(2)42-28-30-56-53(33-42)67-54-34-43(38(3)4)32-52-51-29-26-40-15-6-8-19-46(40)65(51)70(66(52)54)60-36-44(35-59(64(60)67)69(56)55-24-12-16-39-14-5-7-18-45(39)55)68-57-25-13-23-50-48-21-10-9-20-47(48)49-22-11-17-41-27-31-58(68)63(61(41)49)62(50)57/h5-38H,1-4H3.

What are the key properties of 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene?

27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene has a molecular weight of 891.93 g/mol, XLogP of 15.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-24-naphthalen-1-yl-14,20-di(propan-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,18(23),19,21,25,27,29(31)-tetradecaene is sourced from PubChem (CID 176826073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).