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

C55H51N7O2 — CID 171441887

IUPAC6,18-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ncc2oc3c(C#N)c4oc5cnc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)nc5c4cc3c2n1
InChIInChI=1S/C55H51N7O2/c1-52(2,3)29-13-17-40-33(21-29)34-22-30(53(4,5)6)14-18-41(34)61(40)50-57-27-44-46(59-50)37-25-38-47-45(64-49(38)39(26-56)48(37)63-44)28-58-51(60-47)62-42-19-15-31(54(7,8)9)23-35(42)36-24-32(55(10,11)12)16-20-43(36)62/h13-25,27-28H,1-12H3
InChIKeyQAJOFNKOQUZBPV-UHFFFAOYSA-N
MW842.06 g/mol
LogP14.32
Rot. Bonds2

About 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

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 (PubChem CID 171441887) has the molecular formula C55H51N7O2 and a molecular weight of 842.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,18-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
PubChem CID171441887
Molecular FormulaC55H51N7O2
Molecular Weight842.06 g/mol
Exact Mass841.41
IUPAC Name6,18-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ncc2oc3c(C#N)c4oc5cnc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)nc5c4cc3c2n1
InChIInChI=1S/C55H51N7O2/c1-52(2,3)29-13-17-40-33(21-29)34-22-30(53(4,5)6)14-18-41(34)61(40)50-57-27-44-46(59-50)37-25-38-47-45(64-49(38)39(26-56)48(37)63-44)28-58-51(60-47)62-42-19-15-31(54(7,8)9)23-35(42)36-24-32(55(10,11)12)16-20-43(36)62/h13-25,27-28H,1-12H3
InChIKeyQAJOFNKOQUZBPV-UHFFFAOYSA-N
XLogP14.32
TPSA111.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
9-(5-bromopyrimidin-2-yl)-3,6-ditert-butylcarbazole
CID 146197640
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653909
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
CID 121407193
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134292886
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
2-[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653886
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 121328915
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ncc2oc3c(C#N)c4oc5cnc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)nc5c4cc3c2n1.
What is the InChIKey of 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?
The InChIKey is QAJOFNKOQUZBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N7O2/c1-52(2,3)29-13-17-40-33(21-29)34-22-30(53(4,5)6)14-18-41(34)61(40)50-57-27-44-46(59-50)37-25-38-47-45(64-49(38)39(26-56)48(37)63-44)28-58-51(60-47)62-42-19-15-31(54(7,8)9)23-35(42)36-24-32(55(10,11)12)16-20-43(36)62/h13-25,27-28H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 842.06 g/mol, XLogP of 14.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171441887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).