tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

About tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (PubChem CID 167050643) has the molecular formula C72H46O14S2 and a molecular weight of 1199.28 g/mol. Its IUPAC name is tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.

Molecular Properties

Compound Name	tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
PubChem CID	167050643
Molecular Formula	C72H46O14S2
Molecular Weight	1199.28 g/mol
Exact Mass	1198.23
IUPAC Name	tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
SMILES	O=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)c6cc(C=C7C(=O)c8ccccc8C7=O)sc6C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21
InChI	InChI=1S/C72H46O14S2/c73-61-49-25-13-14-26-50(49)62(74)55(61)33-47-35-57-65(87-47)53-29-46-32-60-54(30-45(46)31-59(53)85-71(57,67(77)81-37-41-17-5-1-6-18-41)68(78)82-38-42-19-7-2-8-20-42)66-58(36-48(88-66)34-56-63(75)51-27-15-16-28-52(51)64(56)76)72(86-60,69(79)83-39-43-21-9-3-10-22-43)70(80)84-40-44-23-11-4-12-24-44/h1-36,45-46H,37-40H2
InChIKey	UPGWSTXBMPAVSY-UHFFFAOYSA-N
XLogP	12.65
TPSA	191.94 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	14
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.28
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (CID 167050643) is tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is O=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)c6cc(C=C7C(=O)c8ccccc8C7=O)sc6C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21.

What is the InChIKey of tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The InChIKey is UPGWSTXBMPAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46O14S2/c73-61-49-25-13-14-26-50(49)62(74)55(61)33-47-35-57-65(87-47)53-29-46-32-60-54(30-45(46)31-59(53)85-71(57,67(77)81-37-41-17-5-1-6-18-41)68(78)82-38-42-19-7-2-8-20-42)66-58(36-48(88-66)34-56-63(75)51-27-15-16-28-52(51)64(56)76)72(86-60,69(79)83-39-43-21-9-3-10-22-43)70(80)84-40-44-23-11-4-12-24-44/h1-36,45-46H,37-40H2.

What are the key properties of tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate has a molecular weight of 1199.28 g/mol, XLogP of 12.65, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is sourced from PubChem (CID 167050643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).