[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

C61H54F4N6O5S2 — CID 137181419

IUPAC[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESC/C1=C/CC[C@]2(C)[C@H](COC(=O)NCCSSCCNc3c(F)c(F)c(-c4c5nc(c(-c6cccc(O)c6)c6ccc([nH]6)c(-c6cccc(O)c6)c6nc(c(-c7cccc(O)c7)c7ccc4[nH]7)C=C6)C=C5)c(F)c3F)[C@@H]2CC1
InChIInChI=1S/C61H54F4N6O5S2/c1-33-7-6-24-61(2)40(15-14-33)41(61)32-76-60(75)67-26-28-78-77-27-25-66-59-57(64)55(62)54(56(63)58(59)65)53-48-22-20-46(70-48)51(35-9-4-12-38(73)30-35)44-18-16-42(68-44)50(34-8-3-11-37(72)29-34)43-17-19-45(69-43)52(47-21-23-49(53)71-47)36-10-5-13-39(74)31-36/h3-5,7-13,16-23,29-31,40-41,66,68,71-74H,6,14-15,24-28,32H2,1-2H3,(H,67,75)/b33-7-,50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48+,53-49+/t40-,41+,61-/m0/s1
InChIKeyWATDFGMQKTULAW-VHVFIFDDSA-N
MW1091.27 g/mol
LogP15.29
Rot. Bonds14

About [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 137181419) has the molecular formula C61H54F4N6O5S2 and a molecular weight of 1091.27 g/mol. Its IUPAC name is [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
PubChem CID137181419
Molecular FormulaC61H54F4N6O5S2
Molecular Weight1091.27 g/mol
Exact Mass1090.35
IUPAC Name[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESC/C1=C/CC[C@]2(C)[C@H](COC(=O)NCCSSCCNc3c(F)c(F)c(-c4c5nc(c(-c6cccc(O)c6)c6ccc([nH]6)c(-c6cccc(O)c6)c6nc(c(-c7cccc(O)c7)c7ccc4[nH]7)C=C6)C=C5)c(F)c3F)[C@@H]2CC1
InChIInChI=1S/C61H54F4N6O5S2/c1-33-7-6-24-61(2)40(15-14-33)41(61)32-76-60(75)67-26-28-78-77-27-25-66-59-57(64)55(62)54(56(63)58(59)65)53-48-22-20-46(70-48)51(35-9-4-12-38(73)30-35)44-18-16-42(68-44)50(34-8-3-11-37(72)29-34)43-17-19-45(69-43)52(47-21-23-49(53)71-47)36-10-5-13-39(74)31-36/h3-5,7-13,16-23,29-31,40-41,66,68,71-74H,6,14-15,24-28,32H2,1-2H3,(H,67,75)/b33-7-,50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48+,53-49+/t40-,41+,61-/m0/s1
InChIKeyWATDFGMQKTULAW-VHVFIFDDSA-N
XLogP15.29
TPSA168.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.27
LogP ≤ 515.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (CID 137181419) is [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is C/C1=C/CC[C@]2(C)[C@H](COC(=O)NCCSSCCNc3c(F)c(F)c(-c4c5nc(c(-c6cccc(O)c6)c6ccc([nH]6)c(-c6cccc(O)c6)c6nc(c(-c7cccc(O)c7)c7ccc4[nH]7)C=C6)C=C5)c(F)c3F)[C@@H]2CC1.
What is the InChIKey of [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is WATDFGMQKTULAW-VHVFIFDDSA-N. The full InChI is InChI=1S/C61H54F4N6O5S2/c1-33-7-6-24-61(2)40(15-14-33)41(61)32-76-60(75)67-26-28-78-77-27-25-66-59-57(64)55(62)54(56(63)58(59)65)53-48-22-20-46(70-48)51(35-9-4-12-38(73)30-35)44-18-16-42(68-44)50(34-8-3-11-37(72)29-34)43-17-19-45(69-43)52(47-21-23-49(53)71-47)36-10-5-13-39(74)31-36/h3-5,7-13,16-23,29-31,40-41,66,68,71-74H,6,14-15,24-28,32H2,1-2H3,(H,67,75)/b33-7-,50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48+,53-49+/t40-,41+,61-/m0/s1.
What are the key properties of [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 1091.27 g/mol, XLogP of 15.29, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 137181419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).