3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C209H137N7OS5 — CID 158292247

About 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 158292247) has the molecular formula C209H137N7OS5 and a molecular weight of 2922.78 g/mol. Its IUPAC name is 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• PubChem CID: 158292247
• Molecular Formula: C209H137N7OS5
• Molecular Weight: 2922.78 g/mol
• Exact Mass: 2919.95
• IUPAC Name: 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3-c3ccc4sc5cc6c(ccc7ccccc76)cc5c4c3)c3cccc4ccccc34)cccc21.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5cccc(N(c6ccccc6)c6ccccc6)c5-c5ccc6sc7ccccc7c6c5)cc43)c2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc(-c5ccccc5)c5ccccc45)c3-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C75H48N2OS2.C68H44N2S2.C66H45N3S/c1-75(2)57-26-10-7-23-51(57)72-58(75)27-14-29-62(72)76(59-28-13-20-45-18-4-6-22-50(45)59)60-30-15-31-61(71(60)48-40-41-68-55(43-48)56-42-47-39-38-46-19-3-5-21-49(46)54(47)44-70(56)80-68)77(63-32-16-35-66-73(63)52-24-8-11-34-65(52)78-66)64-33-17-37-69-74(64)53-25-9-12-36-67(53)79-69;1-4-19-45(20-5-1)50-38-40-60(54-27-12-10-25-52(50)54)69(48-23-8-3-9-24-48)62-31-18-32-63(68(62)47-35-42-66-59(43-47)57-30-15-17-34-65(57)71-66)70(49-36-37-58-56-29-14-16-33-64(56)72-67(58)44-49)61-41-39-51(46-21-6-2-7-22-46)53-26-11-13-28-55(53)61;1-6-21-46(22-7-1)49-41-50(47-23-8-2-9-24-47)43-55(42-49)69-60-33-18-16-31-56(60)57-39-38-54(45-63(57)69)68(53-29-14-5-15-30-53)62-35-20-34-61(67(51-25-10-3-11-26-51)52-27-12-4-13-28-52)66(62)48-37-40-65-59(44-48)58-32-17-19-36-64(58)70-65/h3-44H,1-2H3;1-44H;1-45H
• InChIKey: GLMNVQFXRHTOIZ-UHFFFAOYSA-N
• XLogP: 62.46
• TPSA: 37.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2922.78
LogP ≤ 5	62.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 158292247) is 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3-c3ccc4sc5cc6c(ccc7ccccc76)cc5c4c3)c3cccc4ccccc34)cccc21.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5cccc(N(c6ccccc6)c6ccccc6)c5-c5ccc6sc7ccccc7c6c5)cc43)c2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc(-c5ccccc5)c5ccccc45)c3-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1.

What is the InChIKey of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The InChIKey is GLMNVQFXRHTOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48N2OS2.C68H44N2S2.C66H45N3S/c1-75(2)57-26-10-7-23-51(57)72-58(75)27-14-29-62(72)76(59-28-13-20-45-18-4-6-22-50(45)59)60-30-15-31-61(71(60)48-40-41-68-55(43-48)56-42-47-39-38-46-19-3-5-21-49(46)54(47)44-70(56)80-68)77(63-32-16-35-66-73(63)52-24-8-11-34-65(52)78-66)64-33-17-37-69-74(64)53-25-9-12-36-67(53)79-69;1-4-19-45(20-5-1)50-38-40-60(54-27-12-10-25-52(50)54)69(48-23-8-3-9-24-48)62-31-18-32-63(68(62)47-35-42-66-59(43-47)57-30-15-17-34-65(57)71-66)70(49-36-37-58-56-29-14-16-33-64(56)72-67(58)44-49)61-41-39-51(46-21-6-2-7-22-46)53-26-11-13-28-55(53)61;1-6-21-46(22-7-1)49-41-50(47-23-8-2-9-24-47)43-55(42-49)69-60-33-18-16-31-56(60)57-39-38-54(45-63(57)69)68(53-29-14-5-15-30-53)62-35-20-34-61(67(51-25-10-3-11-26-51)52-27-12-4-13-28-52)66(62)48-37-40-65-59(44-48)58-32-17-19-36-64(58)70-65/h3-44H,1-2H3;1-44H;1-45H.

What are the key properties of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 2922.78 g/mol, XLogP of 62.46, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N-phenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)benzene-1,3-diamine;2-dibenzothiophen-2-yl-3-N-[9-(3,5-diphenylphenyl)carbazol-2-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 158292247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).