10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine

C40H23NS2 — CID 146511399

IUPAC10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2sc3cc4c(cc3c2c1)c1ccccc1c1ccc2ccccc2c14
InChIInChI=1S/C40H23NS2/c1-2-10-26-24(9-1)17-19-29-27-11-3-4-12-28(27)30-22-32-31-21-25(18-20-36(31)42-39(32)23-33(30)40(26)29)41-34-13-5-7-15-37(34)43-38-16-8-6-14-35(38)41/h1-23H
InChIKeyLNMLCRJPZMELCE-UHFFFAOYSA-N
MW581.77 g/mol
LogP12.60
Rot. Bonds1

About 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine

10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine (PubChem CID 146511399) has the molecular formula C40H23NS2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine.

Molecular Properties

Compound Name10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
PubChem CID146511399
Molecular FormulaC40H23NS2
Molecular Weight581.77 g/mol
Exact Mass581.13
IUPAC Name10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2sc3cc4c(cc3c2c1)c1ccccc1c1ccc2ccccc2c14
InChIInChI=1S/C40H23NS2/c1-2-10-26-24(9-1)17-19-29-27-11-3-4-12-28(27)30-22-32-31-21-25(18-20-36(31)42-39(32)23-33(30)40(26)29)41-34-13-5-7-15-37(34)43-38-16-8-6-14-35(38)41/h1-23H
InChIKeyLNMLCRJPZMELCE-UHFFFAOYSA-N
XLogP12.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine with MolForge

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Related Compounds

10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
CID 139436486
9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine
CID 155791240
29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159574008
12-[20-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-6-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 153303269
14-(6-phenothiazin-10-yl-9,10-diphenylanthracen-2-yl)-10,21-dithia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-phenothiazin-10-yl-3,8-di(propan-2-yl)pyren-1-yl]-10,21-dithia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 160709707
12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 139459665
10-[9-(4-naphthalen-1-ylphenyl)-6-phenothiazin-10-yl-10-phenylanthracen-2-yl]phenothiazine
CID 59220211
14-[7-(10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459653
10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
CID 20710028
10-[9-(4-methylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220855
10-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)phenothiazine
CID 89368090

Frequently Asked Questions

What is the IUPAC name of 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine?
The IUPAC name of 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine (CID 146511399) is 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine.
What is the SMILES notation for 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine?
The canonical SMILES for 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc2sc3cc4c(cc3c2c1)c1ccccc1c1ccc2ccccc2c14.
What is the InChIKey of 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine?
The InChIKey is LNMLCRJPZMELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS2/c1-2-10-26-24(9-1)17-19-29-27-11-3-4-12-28(27)30-22-32-31-21-25(18-20-36(31)42-39(32)23-33(30)40(26)29)41-34-13-5-7-15-37(34)43-38-16-8-6-14-35(38)41/h1-23H.
What are the key properties of 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine?
10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine has a molecular weight of 581.77 g/mol, XLogP of 12.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine is sourced from PubChem (CID 146511399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).