17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid

C63H43N3O3S2 — CID 88554095

IUPAC17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(-c6ccc7c8c6cccc8c(=O)n6c8cc(C(=O)O)ccc8nc76)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C63H43N3O3S2/c1-62(2)48-14-7-5-10-40(48)42-23-21-38(33-50(42)62)65(39-22-24-43-41-11-6-8-15-49(41)63(3,4)51(43)34-39)37-19-16-35(17-20-37)54-28-30-56(70-54)57-31-29-55(71-57)44-25-26-46-58-45(44)12-9-13-47(58)60(67)66-53-32-36(61(68)69)18-27-52(53)64-59(46)66/h5-34H,1-4H3,(H,68,69)
InChIKeyOYGJBQQIZHNTNU-UHFFFAOYSA-N
MW954.19 g/mol
LogP16.50
Rot. Bonds7

About 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid

17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid (PubChem CID 88554095) has the molecular formula C63H43N3O3S2 and a molecular weight of 954.19 g/mol. Its IUPAC name is 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid
PubChem CID88554095
Molecular FormulaC63H43N3O3S2
Molecular Weight954.19 g/mol
Exact Mass953.27
IUPAC Name17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(-c6ccc7c8c6cccc8c(=O)n6c8cc(C(=O)O)ccc8nc76)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C63H43N3O3S2/c1-62(2)48-14-7-5-10-40(48)42-23-21-38(33-50(42)62)65(39-22-24-43-41-11-6-8-15-49(41)63(3,4)51(43)34-39)37-19-16-35(17-20-37)54-28-30-56(70-54)57-31-29-55(71-57)44-25-26-46-58-45(44)12-9-13-47(58)60(67)66-53-32-36(61(68)69)18-27-52(53)64-59(46)66/h5-34H,1-4H3,(H,68,69)
InChIKeyOYGJBQQIZHNTNU-UHFFFAOYSA-N
XLogP16.50
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.19
LogP ≤ 516.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid with MolForge

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Related Compounds

N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one
CID 155120051
2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one
CID 164913547
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
CID 139978835
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
CID 102328070
9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-[1,3]benzothiazolo[3,2-a]quinazolin-5-one
CID 171448254
11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390342
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenyl-6-(4-phenylphenyl)-N-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-amine
CID 58384032

Frequently Asked Questions

What is the IUPAC name of 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid?
The IUPAC name of 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid (CID 88554095) is 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid.
What is the SMILES notation for 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid?
The canonical SMILES for 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(-c6ccc7c8c6cccc8c(=O)n6c8cc(C(=O)O)ccc8nc76)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid?
The InChIKey is OYGJBQQIZHNTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3O3S2/c1-62(2)48-14-7-5-10-40(48)42-23-21-38(33-50(42)62)65(39-22-24-43-41-11-6-8-15-49(41)63(3,4)51(43)34-39)37-19-16-35(17-20-37)54-28-30-56(70-54)57-31-29-55(71-57)44-25-26-46-58-45(44)12-9-13-47(58)60(67)66-53-32-36(61(68)69)18-27-52(53)64-59(46)66/h5-34H,1-4H3,(H,68,69).
What are the key properties of 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid?
17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid has a molecular weight of 954.19 g/mol, XLogP of 16.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-7-carboxylic acid is sourced from PubChem (CID 88554095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).