9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene

C188H223N3O2S2 — CID 157053029

IUPAC9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene
SMILESCC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc2c(C(C)(C)C)cc3ccccc3c2c1.CC(C)(C)c1ccc2c(c1)Oc1c(C(C)(C)C)cccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1S2.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1n2-c1ccccc1
InChIInChI=1S/3C26H29N.2C23H30O.2C22H26.C20H24S2/c1-25(2,3)18-15-16-23-21(17-18)20-13-10-14-22(26(4,5)6)24(20)27(23)19-11-8-7-9-12-19;1-25(2,3)18-13-15-23-22(16-18)21-14-12-19(26(4,5)6)17-24(21)27(23)20-10-8-7-9-11-20;1-25(2,3)18-12-14-23-21(16-18)22-17-19(26(4,5)6)13-15-24(22)27(23)20-10-8-7-9-11-20;1-21(2,3)15-9-11-17-19(13-15)24-20-14-16(22(4,5)6)10-12-18(20)23(17,7)8;1-21(2,3)15-12-13-16-19(14-15)24-20-17(22(4,5)6)10-9-11-18(20)23(16,7)8;1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;1-21(2,3)16-11-12-18-19(14-16)17-10-8-7-9-15(17)13-20(18)22(4,5)6;1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h3*7-17H,1-6H3;2*9-14H,1-8H3;2*7-14H,1-6H3;7-12H,1-6H3
InChIKeyAAKWIWHEZPCCRA-UHFFFAOYSA-N
MW2621.00 g/mol
LogP55.64
Rot. Bonds3

About 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene

9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene (PubChem CID 157053029) has the molecular formula C188H223N3O2S2 and a molecular weight of 2621.00 g/mol. Its IUPAC name is 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene.

Molecular Properties

Compound Name9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene
PubChem CID157053029
Molecular FormulaC188H223N3O2S2
Molecular Weight2621.00 g/mol
Exact Mass2618.69
IUPAC Name9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene
SMILESCC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc2c(C(C)(C)C)cc3ccccc3c2c1.CC(C)(C)c1ccc2c(c1)Oc1c(C(C)(C)C)cccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1S2.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1n2-c1ccccc1
InChIInChI=1S/3C26H29N.2C23H30O.2C22H26.C20H24S2/c1-25(2,3)18-15-16-23-21(17-18)20-13-10-14-22(26(4,5)6)24(20)27(23)19-11-8-7-9-12-19;1-25(2,3)18-13-15-23-22(16-18)21-14-12-19(26(4,5)6)17-24(21)27(23)20-10-8-7-9-11-20;1-25(2,3)18-12-14-23-21(16-18)22-17-19(26(4,5)6)13-15-24(22)27(23)20-10-8-7-9-11-20;1-21(2,3)15-9-11-17-19(13-15)24-20-14-16(22(4,5)6)10-12-18(20)23(17,7)8;1-21(2,3)15-12-13-16-19(14-15)24-20-17(22(4,5)6)10-9-11-18(20)23(16,7)8;1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;1-21(2,3)16-11-12-18-19(14-16)17-10-8-7-9-15(17)13-20(18)22(4,5)6;1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h3*7-17H,1-6H3;2*9-14H,1-8H3;2*7-14H,1-6H3;7-12H,1-6H3
InChIKeyAAKWIWHEZPCCRA-UHFFFAOYSA-N
XLogP55.64
TPSA33.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms195
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002621.00
LogP ≤ 555.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene with MolForge

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Related Compounds

12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 20710147
9-(22-Carbazol-9-yl-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl)carbazole
CID 59147773
9-[10-[16-(10-Carbazol-9-ylanthracen-9-yl)-8,13-dioxahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl]anthracen-9-yl]carbazole
CID 59182397
9-(4-Phenoxynaphthalen-1-yl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 68112294
3-[9-Dibenzothiophen-2-yl-6-(2,4,6-trimethylphenyl)carbazol-3-yl]oxy-9-phenyl-6-(2,4,6-trimethylphenyl)carbazole
CID 71232546
3-[9-(1,9b-Dihydrodibenzothiophen-2-yl)-6-phenylcarbazol-3-yl]oxy-6-phenyl-9-(3-phenylphenyl)carbazole
CID 71234745
3-[9-Dibenzothiophen-2-yl-6-(2,4-dimethylphenyl)carbazol-3-yl]oxy-9-phenyl-6-(2,4,6-trimethylphenyl)carbazole
CID 71248592
12-[4-(12-Azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-prop-1-enylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 73699810
9-[10-[16-[10-(3,4-Dihydrocarbazol-9-yl)anthracen-9-yl]-8,13-dioxahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,20(24),21-decaen-5-yl]anthracen-9-yl]carbazole
CID 89104755
9-[22-(2,3-Dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole
CID 89298143
4-(4-Methoxyphenyl)-34-(4-methylphenyl)-8,30-diphenyl-19-thia-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89958588
4,34-Bis(4-methoxyphenyl)-8,30-diphenyl-19-thia-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89961005

Frequently Asked Questions

What is the IUPAC name of 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene?
The IUPAC name of 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene (CID 157053029) is 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene.
What is the SMILES notation for 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene?
The canonical SMILES for 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene is CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc2c(C(C)(C)C)cc3ccccc3c2c1.CC(C)(C)c1ccc2c(c1)Oc1c(C(C)(C)C)cccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C2(C)C.CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1S2.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1n2-c1ccccc1.
What is the InChIKey of 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene?
The InChIKey is AAKWIWHEZPCCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H29N.2C23H30O.2C22H26.C20H24S2/c1-25(2,3)18-15-16-23-21(17-18)20-13-10-14-22(26(4,5)6)24(20)27(23)19-11-8-7-9-12-19;1-25(2,3)18-13-15-23-22(16-18)21-14-12-19(26(4,5)6)17-24(21)27(23)20-10-8-7-9-11-20;1-25(2,3)18-12-14-23-21(16-18)22-17-19(26(4,5)6)13-15-24(22)27(23)20-10-8-7-9-11-20;1-21(2,3)15-9-11-17-19(13-15)24-20-14-16(22(4,5)6)10-12-18(20)23(17,7)8;1-21(2,3)15-12-13-16-19(14-15)24-20-17(22(4,5)6)10-9-11-18(20)23(16,7)8;1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;1-21(2,3)16-11-12-18-19(14-16)17-10-8-7-9-15(17)13-20(18)22(4,5)6;1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h3*7-17H,1-6H3;2*9-14H,1-8H3;2*7-14H,1-6H3;7-12H,1-6H3.
What are the key properties of 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene?
9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene has a molecular weight of 2621.00 g/mol, XLogP of 55.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-ditert-butylanthracene;3,5-ditert-butyl-9,9-dimethylxanthene;3,6-ditert-butyl-9,9-dimethylxanthene;3,10-ditert-butylphenanthrene;1,6-ditert-butyl-9-phenylcarbazole;2,6-ditert-butyl-9-phenylcarbazole;3,6-ditert-butyl-9-phenylcarbazole;2,8-ditert-butylthianthrene is sourced from PubChem (CID 157053029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).