14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane

C63H55NS — CID 144741004

IUPAC14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1c(C)cccc1C.CC.CC1C=C2C(=CC1)c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9c(ccc87)C(C)(C)c7ccccc7-9)cc6c5c4)ccc2c13
InChIInChI=1S/C50H35NS.C11H14.C2H6/c1-28-15-18-32-34-12-8-11-33-31(19-20-35(47(33)34)38(32)25-28)29-16-23-45-39(26-29)40-27-30(17-24-46(40)52-45)51-43-14-7-5-10-37(43)49-44(51)22-21-42-48(49)36-9-4-6-13-41(36)50(42,2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-2/h4-14,16-28H,15H2,1-3H3;5-7H,1H2,2-4H3;1-2H3
InChIKeyULKJQKSGFGQHQN-UHFFFAOYSA-N
MW858.21 g/mol
LogP18.46
Rot. Bonds3

About 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane

14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane (PubChem CID 144741004) has the molecular formula C63H55NS and a molecular weight of 858.21 g/mol. Its IUPAC name is 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane.

Molecular Properties

Compound Name14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane
PubChem CID144741004
Molecular FormulaC63H55NS
Molecular Weight858.21 g/mol
Exact Mass857.41
IUPAC Name14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1c(C)cccc1C.CC.CC1C=C2C(=CC1)c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9c(ccc87)C(C)(C)c7ccccc7-9)cc6c5c4)ccc2c13
InChIInChI=1S/C50H35NS.C11H14.C2H6/c1-28-15-18-32-34-12-8-11-33-31(19-20-35(47(33)34)38(32)25-28)29-16-23-45-39(26-29)40-27-30(17-24-46(40)52-45)51-43-14-7-5-10-37(43)49-44(51)22-21-42-48(49)36-9-4-6-13-41(36)50(42,2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-2/h4-14,16-28H,15H2,1-3H3;5-7H,1H2,2-4H3;1-2H3
InChIKeyULKJQKSGFGQHQN-UHFFFAOYSA-N
XLogP18.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.21
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane with MolForge

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Related Compounds

14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 144741005
14-(8-fluoranthen-3-yldibenzothiophen-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-methyl-8-prop-1-en-2-ylnaphthalene
CID 144741006
9-dibenzothiophen-2-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzothiophen-2-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzothiophen-2-yl-12,12-dimethylindeno[1,2-c]carbazole
CID 157181487
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130231202
9-(4-fluoranthen-3-ylphenyl)-21,21-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 118580958
9-(8-fluoranthen-3-yldibenzothiophen-2-yl)-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
CID 118580852
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
CID 163983384
3-dibenzothiophen-2-yl-9-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole
CID 118099245
11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 145370428
2-dibenzothiophen-2-yl-5-(3-fluoranthen-3-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;12-fluoranthen-3-yl-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-(4-fluoranthen-3-ylphenyl)-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 159475348
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane?
The IUPAC name of 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane (CID 144741004) is 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane.
What is the SMILES notation for 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane?
The canonical SMILES for 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane is C=C(C)c1c(C)cccc1C.CC.CC1C=C2C(=CC1)c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9c(ccc87)C(C)(C)c7ccccc7-9)cc6c5c4)ccc2c13.
What is the InChIKey of 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane?
The InChIKey is ULKJQKSGFGQHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35NS.C11H14.C2H6/c1-28-15-18-32-34-12-8-11-33-31(19-20-35(47(33)34)38(32)25-28)29-16-23-45-39(26-29)40-27-30(17-24-46(40)52-45)51-43-14-7-5-10-37(43)49-44(51)22-21-42-48(49)36-9-4-6-13-41(36)50(42,2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-2/h4-14,16-28H,15H2,1-3H3;5-7H,1H2,2-4H3;1-2H3.
What are the key properties of 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane?
14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane has a molecular weight of 858.21 g/mol, XLogP of 18.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-9-[8-(9-methyl-8,9-dihydrofluoranthen-3-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1,3-dimethyl-2-prop-1-en-2-ylbenzene;ethane is sourced from PubChem (CID 144741004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).