4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione

C84H52N12O2S6 — CID 161446464

IUPAC4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione
SMILESCn1c2ccccc2c2sc(-c3c(N)c(N)c(-c4cc5c(s4)c4ccccc4n5C)c4nsnc34)cc21.Cn1c2ccccc2c2sc(-c3c4nsnc4c(-c4cc5c(s4)c4ccccc4n5C)c4nc5c6ccccc6c6ccccc6c5nc34)cc21.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H24N6S3.C28H20N6S3.C14H8O2/c1-47-27-17-9-7-15-25(27)41-29(47)19-31(49-41)33-37-38(44-36-24-14-6-4-12-22(24)21-11-3-5-13-23(21)35(36)43-37)34(40-39(33)45-51-46-40)32-20-30-42(50-32)26-16-8-10-18-28(26)48(30)2;1-33-15-9-5-3-7-13(15)27-17(33)11-19(35-27)21-23(29)24(30)22(26-25(21)31-37-32-26)20-12-18-28(36-20)14-8-4-6-10-16(14)34(18)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h3-20H,1-2H3;3-12H,29-30H2,1-2H3;1-8H
InChIKeyVZYMSUQKVUXFJF-UHFFFAOYSA-N
MW1453.82 g/mol
LogP22.18
Rot. Bonds4

About 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione

4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione (PubChem CID 161446464) has the molecular formula C84H52N12O2S6 and a molecular weight of 1453.82 g/mol. Its IUPAC name is 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione.

Molecular Properties

Compound Name4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione
PubChem CID161446464
Molecular FormulaC84H52N12O2S6
Molecular Weight1453.82 g/mol
Exact Mass1452.27
IUPAC Name4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione
SMILESCn1c2ccccc2c2sc(-c3c(N)c(N)c(-c4cc5c(s4)c4ccccc4n5C)c4nsnc34)cc21.Cn1c2ccccc2c2sc(-c3c4nsnc4c(-c4cc5c(s4)c4ccccc4n5C)c4nc5c6ccccc6c6ccccc6c5nc34)cc21.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H24N6S3.C28H20N6S3.C14H8O2/c1-47-27-17-9-7-15-25(27)41-29(47)19-31(49-41)33-37-38(44-36-24-14-6-4-12-22(24)21-11-3-5-13-23(21)35(36)43-37)34(40-39(33)45-51-46-40)32-20-30-42(50-32)26-16-8-10-18-28(26)48(30)2;1-33-15-9-5-3-7-13(15)27-17(33)11-19(35-27)21-23(29)24(30)22(26-25(21)31-37-32-26)20-12-18-28(36-20)14-8-4-6-10-16(14)34(18)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h3-20H,1-2H3;3-12H,29-30H2,1-2H3;1-8H
InChIKeyVZYMSUQKVUXFJF-UHFFFAOYSA-N
XLogP22.18
TPSA183.24 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.82
LogP ≤ 522.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione?
The IUPAC name of 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione (CID 161446464) is 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione.
What is the SMILES notation for 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione?
The canonical SMILES for 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione is Cn1c2ccccc2c2sc(-c3c(N)c(N)c(-c4cc5c(s4)c4ccccc4n5C)c4nsnc34)cc21.Cn1c2ccccc2c2sc(-c3c4nsnc4c(-c4cc5c(s4)c4ccccc4n5C)c4nc5c6ccccc6c6ccccc6c5nc34)cc21.O=C1C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione?
The InChIKey is VZYMSUQKVUXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S3.C28H20N6S3.C14H8O2/c1-47-27-17-9-7-15-25(27)41-29(47)19-31(49-41)33-37-38(44-36-24-14-6-4-12-22(24)21-11-3-5-13-23(21)35(36)43-37)34(40-39(33)45-51-46-40)32-20-30-42(50-32)26-16-8-10-18-28(26)48(30)2;1-33-15-9-5-3-7-13(15)27-17(33)11-19(35-27)21-23(29)24(30)22(26-25(21)31-37-32-26)20-12-18-28(36-20)14-8-4-6-10-16(14)34(18)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h3-20H,1-2H3;3-12H,29-30H2,1-2H3;1-8H.
What are the key properties of 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione?
4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione has a molecular weight of 1453.82 g/mol, XLogP of 22.18, 4 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-methylthieno[3,2-b]indol-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;17,23-bis(4-methylthieno[3,2-b]indol-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene;phenanthrene-9,10-dione is sourced from PubChem (CID 161446464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).