10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C72H58N4 — CID 139459729

IUPAC10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc4c(cc32)N(c2c3ccccc3c(N3c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7cc(C)cc(C)c7)c6cc53)c3ccccc23)c2ccccc2C4(C)C)c1
InChIInChI=1S/C72H58N4/c1-43-33-44(2)36-47(35-43)73-61-29-17-13-21-49(61)55-39-59-67(41-65(55)73)75(63-31-19-15-27-57(63)71(59,5)6)69-51-23-9-11-25-53(51)70(54-26-12-10-24-52(54)69)76-64-32-20-16-28-58(64)72(7,8)60-40-56-50-22-14-18-30-62(50)74(66(56)42-68(60)76)48-37-45(3)34-46(4)38-48/h9-42H,1-8H3
InChIKeyVYHPVHBPRKGSGK-UHFFFAOYSA-N
MW979.28 g/mol
LogP19.64
Rot. Bonds4

About 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 139459729) has the molecular formula C72H58N4 and a molecular weight of 979.28 g/mol. Its IUPAC name is 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID139459729
Molecular FormulaC72H58N4
Molecular Weight979.28 g/mol
Exact Mass978.47
IUPAC Name10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc4c(cc32)N(c2c3ccccc3c(N3c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7cc(C)cc(C)c7)c6cc53)c3ccccc23)c2ccccc2C4(C)C)c1
InChIInChI=1S/C72H58N4/c1-43-33-44(2)36-47(35-43)73-61-29-17-13-21-49(61)55-39-59-67(41-65(55)73)75(63-31-19-15-27-57(63)71(59,5)6)69-51-23-9-11-25-53(51)70(54-26-12-10-24-52(54)69)76-64-32-20-16-28-58(64)72(7,8)60-40-56-50-22-14-18-30-62(50)74(66(56)42-68(60)76)48-37-45(3)34-46(4)38-48/h9-42H,1-8H3
InChIKeyVYHPVHBPRKGSGK-UHFFFAOYSA-N
XLogP19.64
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.28
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

14-[10-(21,21-dimethyl-10-pyridin-3-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)anthracen-9-yl]-21,21-dimethyl-10-pyridin-3-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459524
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
2-carbazol-9-yl-10-[7-(2-carbazol-9-yl-9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine
CID 144799051
29-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926861
14-[20-(9,9-dimethylacridin-10-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaenyl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213171
14,14-dimethyl-10-phenyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805197
10,10,21,21-tetramethyl-14-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130450658
5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 147984764
9,11,11-trimethyl-5-phenylindeno[1,2-b]carbazole
CID 71250183
14,14,21-trimethyl-10-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146580601

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 139459729) is 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is Cc1cc(C)cc(-n2c3ccccc3c3cc4c(cc32)N(c2c3ccccc3c(N3c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7cc(C)cc(C)c7)c6cc53)c3ccccc23)c2ccccc2C4(C)C)c1.
What is the InChIKey of 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is VYHPVHBPRKGSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N4/c1-43-33-44(2)36-47(35-43)73-61-29-17-13-21-49(61)55-39-59-67(41-65(55)73)75(63-31-19-15-27-57(63)71(59,5)6)69-51-23-9-11-25-53(51)70(54-26-12-10-24-52(54)69)76-64-32-20-16-28-58(64)72(7,8)60-40-56-50-22-14-18-30-62(50)74(66(56)42-68(60)76)48-37-45(3)34-46(4)38-48/h9-42H,1-8H3.
What are the key properties of 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 979.28 g/mol, XLogP of 19.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 139459729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).