4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

C42H46N2O2S2 — CID 118369020

IUPAC4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESCCCCC(CC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(CC)CCCC)nc5cccc(c(c1-c1cccs1)c23)c54
InChIInChI=1S/C42H46N2O2S2/c1-5-9-15-27(7-3)25-45-41-39(33-21-13-23-47-33)37-29-17-12-20-32-36(29)38(30-18-11-19-31(43-41)35(30)37)40(34-22-14-24-48-34)42(44-32)46-26-28(8-4)16-10-6-2/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3
InChIKeyLEGFBHSXOWSYDZ-UHFFFAOYSA-N
MW674.98 g/mol
LogP13.17
Rot. Bonds16

About 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (PubChem CID 118369020) has the molecular formula C42H46N2O2S2 and a molecular weight of 674.98 g/mol. Its IUPAC name is 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.

Molecular Properties

Compound Name4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
PubChem CID118369020
Molecular FormulaC42H46N2O2S2
Molecular Weight674.98 g/mol
Exact Mass674.30
IUPAC Name4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESCCCCC(CC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(CC)CCCC)nc5cccc(c(c1-c1cccs1)c23)c54
InChIInChI=1S/C42H46N2O2S2/c1-5-9-15-27(7-3)25-45-41-39(33-21-13-23-47-33)37-29-17-12-20-32-36(29)38(30-18-11-19-31(43-41)35(30)37)40(34-22-14-24-48-34)42(44-32)46-26-28(8-4)16-10-6-2/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3
InChIKeyLEGFBHSXOWSYDZ-UHFFFAOYSA-N
XLogP13.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.98
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene with MolForge

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Related Compounds

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N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
CID 162649573
N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
CID 162675534
Methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate
CID 173361202
2,3-Bis(4-octyloxyphenyl)-5,8-dithiophen-2-yl-quinoxaline
CID 129851596
29-[(2R)-2-ethylhexoxy]-12-[(2S)-2-ethylhexoxy]-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 168327414
14-Methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968682
4-Phenylmethoxythieno[3,2-c]quinoline-7-carbonitrile
CID 57876701
5-[4-Ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500539
6-(Dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol
CID 59178234
2,9-Bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline
CID 59294227
2-(5-Tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline
CID 70951134

Frequently Asked Questions

What is the IUPAC name of 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The IUPAC name of 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (CID 118369020) is 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.
What is the SMILES notation for 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The canonical SMILES for 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is CCCCC(CC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(CC)CCCC)nc5cccc(c(c1-c1cccs1)c23)c54.
What is the InChIKey of 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The InChIKey is LEGFBHSXOWSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O2S2/c1-5-9-15-27(7-3)25-45-41-39(33-21-13-23-47-33)37-29-17-12-20-32-36(29)38(30-18-11-19-31(43-41)35(30)37)40(34-22-14-24-48-34)42(44-32)46-26-28(8-4)16-10-6-2/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3.
What are the key properties of 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene has a molecular weight of 674.98 g/mol, XLogP of 13.17, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is sourced from PubChem (CID 118369020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).