1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C97H74N2 — CID 122369316

IUPAC1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3cc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)ccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc23)c2ccccc12
InChIInChI=1S/C97H74N2/c1-57-51-63(94(5,6)7)52-58(2)85(57)89-65-27-11-13-29-67(65)91(68-30-14-12-28-66(68)89)93(99-98)92-77-55-61(47-49-96-79-37-21-15-31-71(79)87(72-32-16-22-38-80(72)96)73-33-17-23-39-81(73)96)43-45-69(77)90(86-59(3)53-64(54-60(86)4)95(8,9)10)70-46-44-62(56-78(70)92)48-50-97-82-40-24-18-34-74(82)88(75-35-19-25-41-83(75)97)76-36-20-26-42-84(76)97/h11-46,51-56,87-88H,1-10H3
InChIKeyZICUFSNREKBKFH-UHFFFAOYSA-N
MW1267.67 g/mol
LogP22.92
Rot. Bonds4

About 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 122369316) has the molecular formula C97H74N2 and a molecular weight of 1267.67 g/mol. Its IUPAC name is 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID122369316
Molecular FormulaC97H74N2
Molecular Weight1267.67 g/mol
Exact Mass1266.59
IUPAC Name1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3cc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)ccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc23)c2ccccc12
InChIInChI=1S/C97H74N2/c1-57-51-63(94(5,6)7)52-58(2)85(57)89-65-27-11-13-29-67(65)91(68-30-14-12-28-66(68)89)93(99-98)92-77-55-61(47-49-96-79-37-21-15-31-71(79)87(72-32-16-22-38-80(72)96)73-33-17-23-39-81(73)96)43-45-69(77)90(86-59(3)53-64(54-60(86)4)95(8,9)10)70-46-44-62(56-78(70)92)48-50-97-82-40-24-18-34-74(82)88(75-35-19-25-41-83(75)97)76-36-20-26-42-84(76)97/h11-46,51-56,87-88H,1-10H3
InChIKeyZICUFSNREKBKFH-UHFFFAOYSA-N
XLogP22.92
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.67
LogP ≤ 522.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 122369316) is 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is Cc1cc(C(C)(C)C)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3cc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)ccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc23)c2ccccc12.
What is the InChIKey of 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is ZICUFSNREKBKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H74N2/c1-57-51-63(94(5,6)7)52-58(2)85(57)89-65-27-11-13-29-67(65)91(68-30-14-12-28-66(68)89)93(99-98)92-77-55-61(47-49-96-79-37-21-15-31-71(79)87(72-32-16-22-38-80(72)96)73-33-17-23-39-81(73)96)43-45-69(77)90(86-59(3)53-64(54-60(86)4)95(8,9)10)70-46-44-62(56-78(70)92)48-50-97-82-40-24-18-34-74(82)88(75-35-19-25-41-83(75)97)76-36-20-26-42-84(76)97/h11-46,51-56,87-88H,1-10H3.
What are the key properties of 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 1267.67 g/mol, XLogP of 22.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 122369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).