buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane

C48H41NS — CID 145347641

IUPACbuta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane
SMILESC=CC=C.CC.CC.c1ccc(-n2c3cccc(-c4cccc5c4sc4ccccc45)c3c3cc4ccc5cccc6ccc(c4c56)c32)cc1
InChIInChI=1S/C40H23NS.C4H6.2C2H6/c1-2-11-27(12-3-1)41-34-17-8-14-29(31-16-7-15-30-28-13-4-5-18-35(28)42-40(30)31)38(34)33-23-26-20-19-24-9-6-10-25-21-22-32(39(33)41)37(26)36(24)25;1-3-4-2;2*1-2/h1-23H;3-4H,1-2H2;2*1-2H3
InChIKeyDCGDNUCKMKUCLQ-UHFFFAOYSA-N
MW663.93 g/mol
LogP15.13
Rot. Bonds3

About buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane

buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane (PubChem CID 145347641) has the molecular formula C48H41NS and a molecular weight of 663.93 g/mol. Its IUPAC name is buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane
PubChem CID145347641
Molecular FormulaC48H41NS
Molecular Weight663.93 g/mol
Exact Mass663.30
IUPAC Namebuta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane
SMILESC=CC=C.CC.CC.c1ccc(-n2c3cccc(-c4cccc5c4sc4ccccc45)c3c3cc4ccc5cccc6ccc(c4c56)c32)cc1
InChIInChI=1S/C40H23NS.C4H6.2C2H6/c1-2-11-27(12-3-1)41-34-17-8-14-29(31-16-7-15-30-28-13-4-5-18-35(28)42-40(30)31)38(34)33-23-26-20-19-24-9-6-10-25-21-22-32(39(33)41)37(26)36(24)25;1-3-4-2;2*1-2/h1-23H;3-4H,1-2H2;2*1-2H3
InChIKeyDCGDNUCKMKUCLQ-UHFFFAOYSA-N
XLogP15.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
CID 145347735
12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 134530248
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
9-(4-dibenzothiophen-4-ylphenyl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126580112
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414
22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
5-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-7-phenylindolo[2,3-b]carbazole;9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3-dibenzothiophen-4-ylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162243192
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzothiophen-4-ylphenyl)-2-(9-phenylcarbazol-4-yl)aniline
CID 170299224
16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;5,12-diphenylindolo[3,2-c]carbazole;14-phenyl-3-(3-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 161350792
10-phenyl-9-[2-(8-phenyldibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164827847
6-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828021

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane?
The IUPAC name of buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane (CID 145347641) is buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane.
What is the SMILES notation for buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane?
The canonical SMILES for buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane is C=CC=C.CC.CC.c1ccc(-n2c3cccc(-c4cccc5c4sc4ccccc45)c3c3cc4ccc5cccc6ccc(c4c56)c32)cc1.
What is the InChIKey of buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane?
The InChIKey is DCGDNUCKMKUCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS.C4H6.2C2H6/c1-2-11-27(12-3-1)41-34-17-8-14-29(31-16-7-15-30-28-13-4-5-18-35(28)42-40(30)31)38(34)33-23-26-20-19-24-9-6-10-25-21-22-32(39(33)41)37(26)36(24)25;1-3-4-2;2*1-2/h1-23H;3-4H,1-2H2;2*1-2H3.
What are the key properties of buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane?
buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane has a molecular weight of 663.93 g/mol, XLogP of 15.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane is sourced from PubChem (CID 145347641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).