4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine

C98H106N8O4S3 — CID 162494629

IUPAC4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4sc(-c5c6nsnc6c(-c6cc7c(s6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7C)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(C)c3c2)cc1
InChIInChI=1S/C98H106N8O4S3/c1-7-11-15-19-23-31-59-107-73-49-39-67(40-50-73)105(68-41-51-74(52-42-68)108-60-32-24-20-16-12-8-2)71-47-57-81-83(63-71)103(5)85-65-87(111-97(81)85)89-93-94(100-92-80-38-30-28-36-78(80)77-35-27-29-37-79(77)91(92)99-93)90(96-95(89)101-113-102-96)88-66-86-98(112-88)82-58-48-72(64-84(82)104(86)6)106(69-43-53-75(54-44-69)109-61-33-25-21-17-13-9-3)70-45-55-76(56-46-70)110-62-34-26-22-18-14-10-4/h27-30,35-58,63-66H,7-26,31-34,59-62H2,1-6H3
InChIKeyMHEMOWPMTLSALI-UHFFFAOYSA-N
MW1556.18 g/mol
LogP29.74
Rot. Bonds40

About 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine

4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine (PubChem CID 162494629) has the molecular formula C98H106N8O4S3 and a molecular weight of 1556.18 g/mol. Its IUPAC name is 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine.

Molecular Properties

Compound Name4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine
PubChem CID162494629
Molecular FormulaC98H106N8O4S3
Molecular Weight1556.18 g/mol
Exact Mass1554.75
IUPAC Name4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4sc(-c5c6nsnc6c(-c6cc7c(s6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7C)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(C)c3c2)cc1
InChIInChI=1S/C98H106N8O4S3/c1-7-11-15-19-23-31-59-107-73-49-39-67(40-50-73)105(68-41-51-74(52-42-68)108-60-32-24-20-16-12-8-2)71-47-57-81-83(63-71)103(5)85-65-87(111-97(81)85)89-93-94(100-92-80-38-30-28-36-78(80)77-35-27-29-37-79(77)91(92)99-93)90(96-95(89)101-113-102-96)88-66-86-98(112-88)82-58-48-72(64-84(82)104(86)6)106(69-43-53-75(54-44-69)109-61-33-25-21-17-13-9-3)70-45-55-76(56-46-70)110-62-34-26-22-18-14-10-4/h27-30,35-58,63-66H,7-26,31-34,59-62H2,1-6H3
InChIKeyMHEMOWPMTLSALI-UHFFFAOYSA-N
XLogP29.74
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.18
LogP ≤ 529.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine?
The IUPAC name of 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine (CID 162494629) is 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine.
What is the SMILES notation for 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine?
The canonical SMILES for 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4sc(-c5c6nsnc6c(-c6cc7c(s6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7C)c6nc7c8ccccc8c8ccccc8c7nc56)cc4n(C)c3c2)cc1.
What is the InChIKey of 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine?
The InChIKey is MHEMOWPMTLSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H106N8O4S3/c1-7-11-15-19-23-31-59-107-73-49-39-67(40-50-73)105(68-41-51-74(52-42-68)108-60-32-24-20-16-12-8-2)71-47-57-81-83(63-71)103(5)85-65-87(111-97(81)85)89-93-94(100-92-80-38-30-28-36-78(80)77-35-27-29-37-79(77)91(92)99-93)90(96-95(89)101-113-102-96)88-66-86-98(112-88)82-58-48-72(64-84(82)104(86)6)106(69-43-53-75(54-44-69)109-61-33-25-21-17-13-9-3)70-45-55-76(56-46-70)110-62-34-26-22-18-14-10-4/h27-30,35-58,63-66H,7-26,31-34,59-62H2,1-6H3.
What are the key properties of 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine?
4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine has a molecular weight of 1556.18 g/mol, XLogP of 29.74, 40 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[23-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[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-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)thieno[3,2-b]indol-6-amine is sourced from PubChem (CID 162494629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).