2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane

C47H37NS — CID 143953175

IUPAC2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane
SMILESC.CC1(C)c2ccccc2-c2cc3c(CSc4ccccc4N)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C46H33NS.CH4/c1-46(2)40-19-8-7-15-30(40)37-24-36-38(25-41(37)46)45(31-16-6-5-14-29(31)39(36)26-48-43-21-10-9-20-42(43)47)35-23-22-34-28-13-4-3-12-27(28)32-17-11-18-33(35)44(32)34;/h3-25H,26,47H2,1-2H3;1H4
InChIKeyHXKZNGHBIABRKG-UHFFFAOYSA-N
MW647.89 g/mol
LogP13.28
Rot. Bonds4

About 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane

2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane (PubChem CID 143953175) has the molecular formula C47H37NS and a molecular weight of 647.89 g/mol. Its IUPAC name is 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane.

Molecular Properties

Compound Name2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane
PubChem CID143953175
Molecular FormulaC47H37NS
Molecular Weight647.89 g/mol
Exact Mass647.26
IUPAC Name2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane
SMILESC.CC1(C)c2ccccc2-c2cc3c(CSc4ccccc4N)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C46H33NS.CH4/c1-46(2)40-19-8-7-15-30(40)37-24-36-38(25-41(37)46)45(31-16-6-5-14-29(31)39(36)26-48-43-21-10-9-20-42(43)47)35-23-22-34-28-13-4-3-12-27(28)32-17-11-18-33(35)44(32)34;/h3-25H,26,47H2,1-2H3;1H4
InChIKeyHXKZNGHBIABRKG-UHFFFAOYSA-N
XLogP13.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.89
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane with MolForge

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Related Compounds

21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175506
21-[1,2-bis(ethenyl)acenaphthylen-5-yl]-14-fluoranthen-3-yl-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 143893943
14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(perylen-3-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(pyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 159006678
21-(7,10-diphenylfluoranthen-3-yl)-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175421
9-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)-2-naphthalen-1-ylanthracene;3-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]fluoranthene
CID 160542211
3-[10-(9,9-dimethylfluoren-2-yl)-2-phenylanthracen-9-yl]fluoranthene
CID 58323064
17-fluoranthen-3-yl-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175330
2-[4-(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
CID 58411924
16-fluoranthen-3-yl-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123367389
14,21-di(fluoranthen-3-yl)-10,10-dimethyl-17-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-14,21-dinaphthalen-2-yl-7-(10-naphthalen-2-ylanthracen-9-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 158473087
7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 87380668

Frequently Asked Questions

What is the IUPAC name of 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane?
The IUPAC name of 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane (CID 143953175) is 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane.
What is the SMILES notation for 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane?
The canonical SMILES for 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane is C.CC1(C)c2ccccc2-c2cc3c(CSc4ccccc4N)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.
What is the InChIKey of 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane?
The InChIKey is HXKZNGHBIABRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33NS.CH4/c1-46(2)40-19-8-7-15-30(40)37-24-36-38(25-41(37)46)45(31-16-6-5-14-29(31)39(36)26-48-43-21-10-9-20-42(43)47)35-23-22-34-28-13-4-3-12-27(28)32-17-11-18-33(35)44(32)34;/h3-25H,26,47H2,1-2H3;1H4.
What are the key properties of 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane?
2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane has a molecular weight of 647.89 g/mol, XLogP of 13.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)methylsulfanyl]aniline;methane is sourced from PubChem (CID 143953175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).