8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C95H84N4 — CID 177115209

IUPAC8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2N2c3cc(-n4c5ccccc5c5cccc(-c6ccccc6)c54)ccc3C3c4ccc(-n5c6ccccc6c6cccc(-c7ccccc7)c65)cc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1
InChIInChI=1S/C95H84N4/c1-92(2,3)64-52-62(53-65(56-64)93(4,5)6)70-34-19-23-42-80(70)98-84-46-29-47-85-89(84)88(78-50-48-68(58-86(78)98)96-82-44-25-21-36-74(82)76-40-27-38-72(90(76)96)60-30-15-13-16-31-60)79-51-49-69(97-83-45-26-22-37-75(83)77-41-28-39-73(91(77)97)61-32-17-14-18-33-61)59-87(79)99(85)81-43-24-20-35-71(81)63-54-66(94(7,8)9)57-67(55-63)95(10,11)12/h13-59,88H,1-12H3
InChIKeyQILRFEQUOFIIRT-UHFFFAOYSA-N
MW1281.74 g/mol
LogP26.49
Rot. Bonds8

About 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 177115209) has the molecular formula C95H84N4 and a molecular weight of 1281.74 g/mol. Its IUPAC name is 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID177115209
Molecular FormulaC95H84N4
Molecular Weight1281.74 g/mol
Exact Mass1280.67
IUPAC Name8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2N2c3cc(-n4c5ccccc5c5cccc(-c6ccccc6)c54)ccc3C3c4ccc(-n5c6ccccc6c6cccc(-c7ccccc7)c65)cc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1
InChIInChI=1S/C95H84N4/c1-92(2,3)64-52-62(53-65(56-64)93(4,5)6)70-34-19-23-42-80(70)98-84-46-29-47-85-89(84)88(78-50-48-68(58-86(78)98)96-82-44-25-21-36-74(82)76-40-27-38-72(90(76)96)60-30-15-13-16-31-60)79-51-49-69(97-83-45-26-22-37-75(83)77-41-28-39-73(91(77)97)61-32-17-14-18-33-61)59-87(79)99(85)81-43-24-20-35-71(81)63-54-66(94(7,8)9)57-67(55-63)95(10,11)12/h13-59,88H,1-12H3
InChIKeyQILRFEQUOFIIRT-UHFFFAOYSA-N
XLogP26.49
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.74
LogP ≤ 526.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177115259
11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177115102
[3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane
CID 177115019
4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177115108
11-tert-butyl-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4,14-di(triphenylen-2-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168843330
[2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane
CID 177115113
8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177115221
8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177115285
1-(3,5-ditert-butylphenyl)-9-(2-ethylphenyl)carbazole
CID 167249351
4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171443574
1-carbazol-9-yl-9-[9-(2-phenylphenyl)carbazol-2-yl]carbazole
CID 170660098
1-(3,5-ditert-butylphenyl)-9-[3-(3,5-ditert-butylphenyl)-2-ethylphenyl]carbazole
CID 167068863

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 177115209) is 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccccc2N2c3cc(-n4c5ccccc5c5cccc(-c6ccccc6)c54)ccc3C3c4ccc(-n5c6ccccc6c6cccc(-c7ccccc7)c65)cc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.
What is the InChIKey of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is QILRFEQUOFIIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H84N4/c1-92(2,3)64-52-62(53-65(56-64)93(4,5)6)70-34-19-23-42-80(70)98-84-46-29-47-85-89(84)88(78-50-48-68(58-86(78)98)96-82-44-25-21-36-74(82)76-40-27-38-72(90(76)96)60-30-15-13-16-31-60)79-51-49-69(97-83-45-26-22-37-75(83)77-41-28-39-73(91(77)97)61-32-17-14-18-33-61)59-87(79)99(85)81-43-24-20-35-71(81)63-54-66(94(7,8)9)57-67(55-63)95(10,11)12/h13-59,88H,1-12H3.
What are the key properties of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1281.74 g/mol, XLogP of 26.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177115209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).