2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne

C108H109N15 — CID 158107627

IUPAC2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne
SMILESC1#Cc2ccccc2C#Cc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1c(nnn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1nnn(-c3c(C(C)C)cccc3C(C)C)c1-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1N=[N+]=[N-]
InChIInChI=1S/2C40H42N6.C16H8.C12H17N3/c1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-9-15-31(33)36-40(34-18-12-10-16-32(34)35(39)41-43-45)46(44-42-36)38-29(25(5)6)21-14-22-30(38)26(7)8;1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-12-18-34(33)40-36(32-16-10-9-15-31(32)35(39)41-43-45)42-44-46(40)38-29(25(5)6)21-14-22-30(38)26(7)8;1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-8(2)10-6-5-7-11(9(3)4)12(10)14-15-13/h2*9-26H,1-8H3;1-8H;5-9H,1-4H3/b35-32+,36-31+,39-33+,40-34+;35-31+,36-32+,39-33+,40-34+;;
InChIKeyFQAOGMDFSPNKEN-IKWSHIRVSA-N
MW1617.16 g/mol
LogP28.32
Rot. Bonds15

About 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne

2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne (PubChem CID 158107627) has the molecular formula C108H109N15 and a molecular weight of 1617.16 g/mol. Its IUPAC name is 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne.

Molecular Properties

Compound Name2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne
PubChem CID158107627
Molecular FormulaC108H109N15
Molecular Weight1617.16 g/mol
Exact Mass1615.90
IUPAC Name2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne
SMILESC1#Cc2ccccc2C#Cc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1c(nnn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1nnn(-c3c(C(C)C)cccc3C(C)C)c1-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1N=[N+]=[N-]
InChIInChI=1S/2C40H42N6.C16H8.C12H17N3/c1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-9-15-31(33)36-40(34-18-12-10-16-32(34)35(39)41-43-45)46(44-42-36)38-29(25(5)6)21-14-22-30(38)26(7)8;1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-12-18-34(33)40-36(32-16-10-9-15-31(32)35(39)41-43-45)42-44-46(40)38-29(25(5)6)21-14-22-30(38)26(7)8;1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-8(2)10-6-5-7-11(9(3)4)12(10)14-15-13/h2*9-26H,1-8H3;1-8H;5-9H,1-4H3/b35-32+,36-31+,39-33+,40-34+;35-31+,36-32+,39-33+,40-34+;;
InChIKeyFQAOGMDFSPNKEN-IKWSHIRVSA-N
XLogP28.32
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.16
LogP ≤ 528.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne?
The IUPAC name of 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne (CID 158107627) is 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne.
What is the SMILES notation for 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne?
The canonical SMILES for 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne is C1#Cc2ccccc2C#Cc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1c(nnn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1-n1nnc2c1-c1ccccc1-c1nnn(-c3c(C(C)C)cccc3C(C)C)c1-c1ccccc1-2.CC(C)c1cccc(C(C)C)c1N=[N+]=[N-].
What is the InChIKey of 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne?
The InChIKey is FQAOGMDFSPNKEN-IKWSHIRVSA-N. The full InChI is InChI=1S/2C40H42N6.C16H8.C12H17N3/c1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-9-15-31(33)36-40(34-18-12-10-16-32(34)35(39)41-43-45)46(44-42-36)38-29(25(5)6)21-14-22-30(38)26(7)8;1-23(2)27-19-13-20-28(24(3)4)37(27)45-39-33-17-11-12-18-34(33)40-36(32-16-10-9-15-31(32)35(39)41-43-45)42-44-46(40)38-29(25(5)6)21-14-22-30(38)26(7)8;1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-8(2)10-6-5-7-11(9(3)4)12(10)14-15-13/h2*9-26H,1-8H3;1-8H;5-9H,1-4H3/b35-32+,36-31+,39-33+,40-34+;35-31+,36-32+,39-33+,40-34+;;.
What are the key properties of 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne?
2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne has a molecular weight of 1617.16 g/mol, XLogP of 28.32, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-di(propan-2-yl)benzene;5,14-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),15,18,20-decaene;5,16-bis[2,6-di(propan-2-yl)phenyl]-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(22),2(6),3,7,9,11,13(17),14,18,20-decaene;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2,10-diyne is sourced from PubChem (CID 158107627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).