7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene

C90H98N8 — CID 102312946

About 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene

7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene (PubChem CID 102312946) has the molecular formula C90H98N8 and a molecular weight of 1291.83 g/mol. Its IUPAC name is 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene
• PubChem CID: 102312946
• Molecular Formula: C90H98N8
• Molecular Weight: 1291.83 g/mol
• Exact Mass: 1290.79
• IUPAC Name: 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene
• SMILES: CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3C2CCC1c1cc(C#Cc3ccc4c(c3)C3CCC4c4c3c3cc5nc(cc6[nH]c(cc7nc(cc4[nH]3)C(C)=C7CCCC)c(CC)c6CC)C(CCCC)=C5C)ccc12
• InChI: InChI=1S/C90H98N8/c1-13-21-25-59-49(9)71-41-83-87-65-35-37-67(89(87)85(97-83)43-73-51(11)61(27-23-15-3)81(93-73)47-77-57(19-7)55(17-5)75(95-77)45-79(59)91-71)69-39-53(31-33-63(65)69)29-30-54-32-34-64-66-36-38-68(70(64)40-54)90-86-44-74-52(12)62(28-24-16-4)82(94-74)48-78-58(20-8)56(18-6)76(96-78)46-80-60(26-22-14-2)50(10)72(92-80)42-84(98-86)88(66)90/h31-34,39-48,65-68,95-98H,13-28,35-38H2,1-12H3/b71-41+,72-42?,73-43+,74-44?,75-45+,76-46-,77-47+,78-48+,79-45-,80-46-,81-47-,82-48+,83-41+,84-42?,85-43+,86-44?
• InChIKey: PZNCWKNGKNVWOI-ZPUBTTMGSA-N
• XLogP: 23.82
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1291.83
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene?

The IUPAC name of 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene (CID 102312946) is 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene.

What is the SMILES notation for 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene?

The canonical SMILES for 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3C2CCC1c1cc(C#Cc3ccc4c(c3)C3CCC4c4c3c3cc5nc(cc6[nH]c(cc7nc(cc4[nH]3)C(C)=C7CCCC)c(CC)c6CC)C(CCCC)=C5C)ccc12.

What is the InChIKey of 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene?

The InChIKey is PZNCWKNGKNVWOI-ZPUBTTMGSA-N. The full InChI is InChI=1S/C90H98N8/c1-13-21-25-59-49(9)71-41-83-87-65-35-37-67(89(87)85(97-83)43-73-51(11)61(27-23-15-3)81(93-73)47-77-57(19-7)55(17-5)75(95-77)45-79(59)91-71)69-39-53(31-33-63(65)69)29-30-54-32-34-64-66-36-38-68(70(64)40-54)90-86-44-74-52(12)62(28-24-16-4)82(94-74)48-78-58(20-8)56(18-6)76(96-78)46-80-60(26-22-14-2)50(10)72(92-80)42-84(98-86)88(66)90/h31-34,39-48,65-68,95-98H,13-28,35-38H2,1-12H3/b71-41+,72-42?,73-43+,74-44?,75-45+,76-46-,77-47+,78-48+,79-45-,80-46-,81-47-,82-48+,83-41+,84-42?,85-43+,86-44?.

What are the key properties of 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene?

7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene has a molecular weight of 1291.83 g/mol, XLogP of 23.82, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 102312946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).