3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole

C41H39NO — CID 146578549

IUPAC3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2oc3cccc4c3c2c1C(C)(C)c1cccc-4c1
InChIInChI=1S/C41H39NO/c1-39(2,3)25-15-17-31-29(22-25)30-23-26(40(4,5)6)16-18-32(30)42(31)33-19-20-35-37-36-28(13-10-14-34(36)43-35)24-11-9-12-27(21-24)41(7,8)38(33)37/h9-23H,1-8H3
InChIKeySFFZVNJEMZWRKP-UHFFFAOYSA-N
MW561.77 g/mol
LogP11.58
Rot. Bonds1

About 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole

3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole (PubChem CID 146578549) has the molecular formula C41H39NO and a molecular weight of 561.77 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole
PubChem CID146578549
Molecular FormulaC41H39NO
Molecular Weight561.77 g/mol
Exact Mass561.30
IUPAC Name3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2oc3cccc4c3c2c1C(C)(C)c1cccc-4c1
InChIInChI=1S/C41H39NO/c1-39(2,3)25-15-17-31-29(22-25)30-23-26(40(4,5)6)16-18-32(30)42(31)33-19-20-35-37-36-28(13-10-14-34(36)43-35)24-11-9-12-27(21-24)41(7,8)38(33)37/h9-23H,1-8H3
InChIKeySFFZVNJEMZWRKP-UHFFFAOYSA-N
XLogP11.58
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole with MolForge

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Related Compounds

12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene
CID 146579609
2,7-ditert-butyl-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 155628069
3-tert-butyl-6-[3-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 138475035
20-(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8(13),9,11,15,17-nonaene
CID 146579608
9-[10-[8-(10-carbazol-9-ylanthracen-9-yl)dibenzofuran-1-yl]anthracen-9-yl]carbazole;3,6-ditert-butyl-9-[10-[8-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzofuran-1-yl]anthracen-9-yl]carbazole;9-[10-[8-[10-(3,6-diphenylcarbazol-9-yl)anthracen-9-yl]dibenzofuran-1-yl]anthracen-9-yl]-3,6-diphenylcarbazole
CID 159599118
3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280466
1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765359
9-(9-dibenzofuran-2-yldibenzofuran-1-yl)carbazole
CID 170276500
2,7-ditert-butyl-9-[2-(2-dibenzofuran-1-ylphenyl)phenyl]carbazole
CID 166037085
9-[2-(3-dibenzofuran-1-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166037435
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-phenyldibenzofuran;9-(4-tert-butylphenyl)carbazole;9-(1-tert-butyl-9-phenyldibenzofuran-2-yl)carbazole;1-tert-butyl-9-phenyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran;3,6-ditert-butyl-9-(1-tert-butyl-9-phenyldibenzofuran-2-yl)carbazole;1,2-ditert-butyl-9-phenyldibenzofuran;methane
CID 158466026
6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene
CID 59357130

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole?
The IUPAC name of 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole (CID 146578549) is 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2oc3cccc4c3c2c1C(C)(C)c1cccc-4c1.
What is the InChIKey of 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole?
The InChIKey is SFFZVNJEMZWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO/c1-39(2,3)25-15-17-31-29(22-25)30-23-26(40(4,5)6)16-18-32(30)42(31)33-19-20-35-37-36-28(13-10-14-34(36)43-35)24-11-9-12-27(21-24)41(7,8)38(33)37/h9-23H,1-8H3.
What are the key properties of 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole?
3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole has a molecular weight of 561.77 g/mol, XLogP of 11.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole is sourced from PubChem (CID 146578549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).