5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

C89H62N4O2S — CID 146494155

IUPAC5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
SMILESC=N/C(=C\C=C/C)c1ccc2oc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)sc4ccc(N(c5ccc7c(c5)C(C)(C)c5ccccc5-7)c5ccc7oc8ccc(-c9ccccn9)cc8c7c5)cc46)cc3c2c1
InChIInChI=1S/C89H62N4O2S/c1-7-8-23-80(90-6)52-25-36-82-70(42-52)72-45-55(30-38-84(72)94-82)92(58-28-34-65-63-19-11-13-21-76(63)88(2,3)78(65)48-58)54-27-33-62-67(44-54)60-17-9-10-18-61(60)68-50-75-74-47-57(32-40-86(74)96-87(75)51-69(62)68)93(59-29-35-66-64-20-12-14-22-77(64)89(4,5)79(66)49-59)56-31-39-85-73(46-56)71-43-53(26-37-83(71)95-85)81-24-15-16-41-91-81/h7-51H,6H2,1-5H3/b8-7-,80-23-
InChIKeyVUDKJJUGASZQGD-MQNVIXASSA-N
MW1251.57 g/mol
LogP25.54
Rot. Bonds10

About 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (PubChem CID 146494155) has the molecular formula C89H62N4O2S and a molecular weight of 1251.57 g/mol. Its IUPAC name is 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.

Molecular Properties

Compound Name5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
PubChem CID146494155
Molecular FormulaC89H62N4O2S
Molecular Weight1251.57 g/mol
Exact Mass1250.46
IUPAC Name5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
SMILESC=N/C(=C\C=C/C)c1ccc2oc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)sc4ccc(N(c5ccc7c(c5)C(C)(C)c5ccccc5-7)c5ccc7oc8ccc(-c9ccccn9)cc8c7c5)cc46)cc3c2c1
InChIInChI=1S/C89H62N4O2S/c1-7-8-23-80(90-6)52-25-36-82-70(42-52)72-45-55(30-38-84(72)94-82)92(58-28-34-65-63-19-11-13-21-76(63)88(2,3)78(65)48-58)54-27-33-62-67(44-54)60-17-9-10-18-61(60)68-50-75-74-47-57(32-40-86(74)96-87(75)51-69(62)68)93(59-29-35-66-64-20-12-14-22-77(64)89(4,5)79(66)49-59)56-31-39-85-73(46-56)71-43-53(26-37-83(71)95-85)81-24-15-16-41-91-81/h7-51H,6H2,1-5H3/b8-7-,80-23-
InChIKeyVUDKJJUGASZQGD-MQNVIXASSA-N
XLogP25.54
TPSA58.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.57
LogP ≤ 525.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine
CID 146494526
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-(9,9-dimethylfluoren-2-yl)-16-phenyl-N-(4-phenylphenyl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050212
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
7-dibenzofuran-2-yl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;7-dibenzofuran-3-yl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 160626252
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
CID 171050290
N-dibenzofuran-2-yl-N-dibenzofuran-3-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine;N-dibenzofuran-3-yl-N-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-[3-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-2-yl)phenyl]dibenzofuran-2-amine
CID 157213900
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine;N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 158450745
N-(9,9-dimethylfluoren-2-yl)-N-(34-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.028,33]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),28,30,32,36-octadecaen-5-yl)dibenzofuran-3-amine
CID 130464815
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160868259
N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163652161
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine;bis(N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine);N-dibenzothiophen-2-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 161266358

Frequently Asked Questions

What is the IUPAC name of 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The IUPAC name of 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (CID 146494155) is 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.
What is the SMILES notation for 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The canonical SMILES for 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is C=N/C(=C\C=C/C)c1ccc2oc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)sc4ccc(N(c5ccc7c(c5)C(C)(C)c5ccccc5-7)c5ccc7oc8ccc(-c9ccccn9)cc8c7c5)cc46)cc3c2c1.
What is the InChIKey of 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The InChIKey is VUDKJJUGASZQGD-MQNVIXASSA-N. The full InChI is InChI=1S/C89H62N4O2S/c1-7-8-23-80(90-6)52-25-36-82-70(42-52)72-45-55(30-38-84(72)94-82)92(58-28-34-65-63-19-11-13-21-76(63)88(2,3)78(65)48-58)54-27-33-62-67(44-54)60-17-9-10-18-61(60)68-50-75-74-47-57(32-40-86(74)96-87(75)51-69(62)68)93(59-29-35-66-64-20-12-14-22-77(64)89(4,5)79(66)49-59)56-31-39-85-73(46-56)71-43-53(26-37-83(71)95-85)81-24-15-16-41-91-81/h7-51H,6H2,1-5H3/b8-7-,80-23-.
What are the key properties of 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine has a molecular weight of 1251.57 g/mol, XLogP of 25.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,19-N-bis(9,9-dimethylfluoren-2-yl)-5-N-[8-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]dibenzofuran-2-yl]-19-N-(8-pyridin-2-yldibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is sourced from PubChem (CID 146494155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).