10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C52H43I3N2 — CID 118227840

IUPAC10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(C(C)(C)C(I)(I)I)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C52H43I3N2/c1-49(2)41-18-12-10-16-37(41)39-30-44-48(31-42(39)49)57(36-24-22-34(23-25-36)51(5,6)52(53,54)55)47-27-21-33(29-43(47)50(44,3)4)32-20-26-46-40(28-32)38-17-11-13-19-45(38)56(46)35-14-8-7-9-15-35/h7-31H,1-6H3
InChIKeyVKVLYAQVCPALAR-UHFFFAOYSA-N
MW1076.64 g/mol
LogP16.10
Rot. Bonds5

About 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 118227840) has the molecular formula C52H43I3N2 and a molecular weight of 1076.64 g/mol. Its IUPAC name is 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID118227840
Molecular FormulaC52H43I3N2
Molecular Weight1076.64 g/mol
Exact Mass1076.06
IUPAC Name10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(C(C)(C)C(I)(I)I)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C52H43I3N2/c1-49(2)41-18-12-10-16-37(41)39-30-44-48(31-42(39)49)57(36-24-22-34(23-25-36)51(5,6)52(53,54)55)47-27-21-33(29-43(47)50(44,3)4)32-20-26-46-40(28-32)38-17-11-13-19-45(38)56(46)35-14-8-7-9-15-35/h7-31H,1-6H3
InChIKeyVKVLYAQVCPALAR-UHFFFAOYSA-N
XLogP16.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.64
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

14-(4-fluorophenyl)-10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227839
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
18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118346997
6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
CID 118227851
18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
3-[9,10-bis(4-tert-butylphenyl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;3-[9,10-bis(9,9-dimethylfluoren-2-yl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole
CID 159087841
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
10,10-dimethyl-3-[4-[10-phenyl-2-(9-phenylcarbazol-3-yl)-8-(3-phenylphenyl)phenazin-5-yl]phenyl]anthracen-9-one
CID 142287992
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-2-(9-phenylcarbazol-3-yl)acridine
CID 118528312
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
5-[4-[9-(4-tert-butylphenyl)carbazol-2-yl]phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 118042341
3-[3-(9,9-dimethylfluoren-2-yl)-5-triphenylen-2-ylphenyl]-6,9-diphenylcarbazole;9-phenyl-3-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole;9-phenyl-3-[3-(4-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 161477367

Frequently Asked Questions

What is the IUPAC name of 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 118227840) is 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(C(C)(C)C(I)(I)I)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc1C3(C)C.
What is the InChIKey of 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is VKVLYAQVCPALAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43I3N2/c1-49(2)41-18-12-10-16-37(41)39-30-44-48(31-42(39)49)57(36-24-22-34(23-25-36)51(5,6)52(53,54)55)47-27-21-33(29-43(47)50(44,3)4)32-20-26-46-40(28-32)38-17-11-13-19-45(38)56(46)35-14-8-7-9-15-35/h7-31H,1-6H3.
What are the key properties of 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 1076.64 g/mol, XLogP of 16.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 118227840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).