18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C112H82N4O — CID 171607487

IUPAC18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(c1-c1ccccc1)c1ccccc1n3-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C3c1c(-c2ccccc2)cc2oc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C112H82N4O/c1-111(2,3)75-60-74(61-76(63-75)112(4,5)6)73-56-58-84-90(62-73)105-86-59-57-78(114-92-50-28-22-44-80(92)81-45-23-29-51-93(81)114)65-97(86)116(110-89(70-36-14-8-15-37-70)67-99-106(103(110)72-40-18-10-19-41-72)85-48-26-32-54-96(85)113(99)77-42-20-11-21-43-77)98-66-79(115-94-52-30-24-46-82(94)83-47-25-31-53-95(83)115)64-91(107(98)105)104(84)109-88(69-34-12-7-13-35-69)68-101-108(87-49-27-33-55-100(87)117-101)102(109)71-38-16-9-17-39-71/h7-68,104-105H,1-6H3/i22D,23D,24D,25D,28D,29D,30D,31D,44D,45D,46D,47D,50D,51D,52D,53D
InChIKeySGEHPOFGTMVHAX-SCSJTFKPSA-N
MW1516.01 g/mol
LogP30.26
Rot. Bonds10

About 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171607487) has the molecular formula C112H82N4O and a molecular weight of 1516.01 g/mol. Its IUPAC name is 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID171607487
Molecular FormulaC112H82N4O
Molecular Weight1516.01 g/mol
Exact Mass1514.75
IUPAC Name18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(c1-c1ccccc1)c1ccccc1n3-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C3c1c(-c2ccccc2)cc2oc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C112H82N4O/c1-111(2,3)75-60-74(61-76(63-75)112(4,5)6)73-56-58-84-90(62-73)105-86-59-57-78(114-92-50-28-22-44-80(92)81-45-23-29-51-93(81)114)65-97(86)116(110-89(70-36-14-8-15-37-70)67-99-106(103(110)72-40-18-10-19-41-72)85-48-26-32-54-96(85)113(99)77-42-20-11-21-43-77)98-66-79(115-94-52-30-24-46-82(94)83-47-25-31-53-95(83)115)64-91(107(98)105)104(84)109-88(69-34-12-7-13-35-69)68-101-108(87-49-27-33-55-100(87)117-101)102(109)71-38-16-9-17-39-71/h7-68,104-105H,1-6H3/i22D,23D,24D,25D,28D,29D,30D,31D,44D,45D,46D,47D,50D,51D,52D,53D
InChIKeySGEHPOFGTMVHAX-SCSJTFKPSA-N
XLogP30.26
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001516.01
LogP ≤ 530.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 171607372
11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171607552
11-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-8-(1,3-diphenyldibenzothiophen-2-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 171607380
9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-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-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
CID 171607478
11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171607304
11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-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 171607404
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 172526616
14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 172526689
11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-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 171607336
21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 176599912
11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 176650492
11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725752

Frequently Asked Questions

What is the IUPAC name of 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171607487) is 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(c1-c1ccccc1)c1ccccc1n3-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C3c1c(-c2ccccc2)cc2oc3ccccc3c2c1-c1ccccc1.
What is the InChIKey of 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is SGEHPOFGTMVHAX-SCSJTFKPSA-N. The full InChI is InChI=1S/C112H82N4O/c1-111(2,3)75-60-74(61-76(63-75)112(4,5)6)73-56-58-84-90(62-73)105-86-59-57-78(114-92-50-28-22-44-80(92)81-45-23-29-51-93(81)114)65-97(86)116(110-89(70-36-14-8-15-37-70)67-99-106(103(110)72-40-18-10-19-41-72)85-48-26-32-54-96(85)113(99)77-42-20-11-21-43-77)98-66-79(115-94-52-30-24-46-82(94)83-47-25-31-53-95(83)115)64-91(107(98)105)104(84)109-88(69-34-12-7-13-35-69)68-101-108(87-49-27-33-55-100(87)117-101)102(109)71-38-16-9-17-39-71/h7-68,104-105H,1-6H3/i22D,23D,24D,25D,28D,29D,30D,31D,44D,45D,46D,47D,50D,51D,52D,53D.
What are the key properties of 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1516.01 g/mol, XLogP of 30.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).