6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

C57H56N4O2 — CID 171441926

IUPAC6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCc1c2oc3cnc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2cc2c1oc1cnc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc12
InChIInChI=1S/C57H56N4O2/c1-31-52-42(40-27-50(58-29-48(40)62-52)60-44-18-14-32(54(2,3)4)22-36(44)37-23-33(55(5,6)7)15-19-45(37)60)26-43-41-28-51(59-30-49(41)63-53(31)43)61-46-20-16-34(56(8,9)10)24-38(46)39-25-35(57(11,12)13)17-21-47(39)61/h14-30H,1-13H3
InChIKeyOXYJIGDVRNLJKD-UHFFFAOYSA-N
MW829.10 g/mol
LogP15.97
Rot. Bonds2

About 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 171441926) has the molecular formula C57H56N4O2 and a molecular weight of 829.10 g/mol. Its IUPAC name is 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID171441926
Molecular FormulaC57H56N4O2
Molecular Weight829.10 g/mol
Exact Mass828.44
IUPAC Name6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCc1c2oc3cnc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2cc2c1oc1cnc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc12
InChIInChI=1S/C57H56N4O2/c1-31-52-42(40-27-50(58-29-48(40)62-52)60-44-18-14-32(54(2,3)4)22-36(44)37-23-33(55(5,6)7)15-19-45(37)60)26-43-41-28-51(59-30-49(41)63-53(31)43)61-46-20-16-34(56(8,9)10)24-38(46)39-25-35(57(11,12)13)17-21-47(39)61/h14-30H,1-13H3
InChIKeyOXYJIGDVRNLJKD-UHFFFAOYSA-N
XLogP15.97
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.10
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

6,18-bis(3,6-ditert-butylcarbazol-9-yl)-10,14-dioxa-5,7,17,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene-12-carbonitrile
CID 171441887
9-(5-bromo-2-pyridinyl)-3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazole
CID 146209381
3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole
CID 177383382
3,6-ditert-butyl-9-[9-[5-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]-2-pyridinyl]carbazol-3-yl]carbazole
CID 163857203
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(5-bromopyrimidin-2-yl)-3,6-ditert-butylcarbazole
CID 146197640
2,8-ditert-butyldibenzofuran
CID 14914466
9-[5-[3,6-bis(ethenyl)carbazol-9-yl]-2-pyridinyl]-3,6-ditert-butylcarbazole
CID 121245563
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 159452208
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
2,5-ditert-butyl-1,3-dimethylindole
CID 59882822

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 171441926) is 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is Cc1c2oc3cnc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2cc2c1oc1cnc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc12.
What is the InChIKey of 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is OXYJIGDVRNLJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N4O2/c1-31-52-42(40-27-50(58-29-48(40)62-52)60-44-18-14-32(54(2,3)4)22-36(44)37-23-33(55(5,6)7)15-19-45(37)60)26-43-41-28-51(59-30-49(41)63-53(31)43)61-46-20-16-34(56(8,9)10)24-38(46)39-25-35(57(11,12)13)17-21-47(39)61/h14-30H,1-13H3.
What are the key properties of 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 829.10 g/mol, XLogP of 15.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 171441926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).