4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde

C72H66N4O2S6 — CID 137308027

About 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde

4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde (PubChem CID 137308027) has the molecular formula C72H66N4O2S6 and a molecular weight of 1211.75 g/mol. Its IUPAC name is 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde.

Molecular Properties

• Compound Name: 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde
• PubChem CID: 137308027
• Molecular Formula: C72H66N4O2S6
• Molecular Weight: 1211.75 g/mol
• Exact Mass: 1210.35
• IUPAC Name: 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde
• SMILES: [H]/N=C1/C(c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)-c2sc(-c3ccc(C=O)c4nsnc34)cc2C5(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)=CC=C(C=O)/C1=N/S
• InChI: InChI=1S/C72H66N4O2S6/c1-5-7-9-11-13-15-17-45-23-33-51(34-24-45)71(49-29-19-43(3)20-30-49)55-39-57(53-37-27-47(41-77)62(74-79)61(53)73)80-65(55)67-59(71)69-70(82-67)60-68(83-69)66-56(40-58(81-66)54-38-28-48(42-78)63-64(54)76-84-75-63)72(60,50-31-21-44(4)22-32-50)52-35-25-46(26-36-52)18-16-14-12-10-8-6-2/h19-42,73,79H,5-18H2,1-4H3/b73-61-,74-62-
• InChIKey: NJFLSZZIPFHKNK-KRHLGFPRSA-N
• XLogP: 20.55
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.75
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde?

The IUPAC name of 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde (CID 137308027) is 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde.

What is the SMILES notation for 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde?

The canonical SMILES for 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde is [H]/N=C1/C(c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)-c2sc(-c3ccc(C=O)c4nsnc34)cc2C5(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)=CC=C(C=O)/C1=N/S.

What is the InChIKey of 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde?

The InChIKey is NJFLSZZIPFHKNK-KRHLGFPRSA-N. The full InChI is InChI=1S/C72H66N4O2S6/c1-5-7-9-11-13-15-17-45-23-33-51(34-24-45)71(49-29-19-43(3)20-30-49)55-39-57(53-37-27-47(41-77)62(74-79)61(53)73)80-65(55)67-59(71)69-70(82-67)60-68(83-69)66-56(40-58(81-66)54-38-28-48(42-78)63-64(54)76-84-75-63)72(60,50-31-21-44(4)22-32-50)52-35-25-46(26-36-52)18-16-14-12-10-8-6-2/h19-42,73,79H,5-18H2,1-4H3/b73-61-,74-62-.

What are the key properties of 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde?

4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde has a molecular weight of 1211.75 g/mol, XLogP of 20.55, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-[(5Z)-4-formyl-6-imino-5-sulfanyliminocyclohexa-1,3-dien-1-yl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]-2,1,3-benzothiadiazole-7-carbaldehyde is sourced from PubChem (CID 137308027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).