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

C50H27NS — CID 118580852

IUPAC9-(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
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9cccc%10c9c(cc87)-c7ccccc7-%10)cc6c5c4)ccc-2c13
InChIInChI=1S/C50H27NS/c1-2-10-32-31(9-1)36-15-7-14-35-30(21-22-38(32)48(35)36)28-19-23-46-41(25-28)42-26-29(20-24-47(42)52-46)51-44-18-6-5-13-39(44)50-40-17-8-16-37-33-11-3-4-12-34(33)43(49(37)40)27-45(50)51/h1-27H
InChIKeyIXBNYPKGLZAPKJ-UHFFFAOYSA-N
MW673.84 g/mol
LogP14.42
Rot. Bonds2

About 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

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 (PubChem CID 118580852) has the molecular formula C50H27NS and a molecular weight of 673.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID118580852
Molecular FormulaC50H27NS
Molecular Weight673.84 g/mol
Exact Mass673.19
IUPAC Name9-(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
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9cccc%10c9c(cc87)-c7ccccc7-%10)cc6c5c4)ccc-2c13
InChIInChI=1S/C50H27NS/c1-2-10-32-31(9-1)36-15-7-14-35-30(21-22-38(32)48(35)36)28-19-23-46-41(25-28)42-26-29(20-24-47(42)52-46)51-44-18-6-5-13-39(44)50-40-17-8-16-37-33-11-3-4-12-34(33)43(49(37)40)27-45(50)51/h1-27H
InChIKeyIXBNYPKGLZAPKJ-UHFFFAOYSA-N
XLogP14.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

2-(8-fluoranthen-3-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 122434626
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
3-dibenzothiophen-2-yl-9-[4-(8-phenylfluoranthen-3-yl)phenyl]carbazole
CID 71291327
9-dibenzothiophen-2-yl-3-fluoranthen-8-ylcarbazole
CID 122434657
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
9-dibenzothiophen-3-yl-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)carbazole
CID 134301090
9-(6-fluoranthen-3-ylnaphthalen-2-yl)-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118580971
3-carbazol-9-yl-9-(3-fluoranthen-3-ylphenyl)carbazole
CID 71291318
3-carbazol-9-yl-9-[2,6-di(dibenzothiophen-2-yl)phenyl]carbazole
CID 164733108
9-(4-fluoranthen-8-ylphenyl)-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 118580856
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-[3-(4-phenylphenyl)phenyl]-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)carbazole
CID 134301089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc3c(-c4ccc5sc6ccc(-n7c8ccccc8c8c9cccc%10c9c(cc87)-c7ccccc7-%10)cc6c5c4)ccc-2c13.
What is the InChIKey of 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?
The InChIKey is IXBNYPKGLZAPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27NS/c1-2-10-32-31(9-1)36-15-7-14-35-30(21-22-38(32)48(35)36)28-19-23-46-41(25-28)42-26-29(20-24-47(42)52-46)51-44-18-6-5-13-39(44)50-40-17-8-16-37-33-11-3-4-12-34(33)43(49(37)40)27-45(50)51/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 673.84 g/mol, XLogP of 14.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118580852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).