4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine

C131H85N3O4 — CID 129309143

About 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine

4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine (PubChem CID 129309143) has the molecular formula C131H85N3O4 and a molecular weight of 1765.14 g/mol. Its IUPAC name is 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine
• PubChem CID: 129309143
• Molecular Formula: C131H85N3O4
• Molecular Weight: 1765.14 g/mol
• Exact Mass: 1763.65
• IUPAC Name: 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6c(cc54)Oc4cc(-c5cccc(N(c7ccccc7)c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc(-c9ccc%10c(c9)C9(c%11ccccc%11-%10)c%10ccccc%10-c%10cc%11c(cc%109)Oc9ccccc9O%11)cc8)cc7)c5)ccc4O6)cc3)cc21
• InChI: InChI=1S/C131H85N3O4/c1-129(2)111-38-17-12-33-101(111)106-71-68-100(77-116(106)129)134(95-58-47-85(48-59-95)83-27-8-4-9-28-83)96-62-51-87(52-63-96)90-54-70-108-103-35-14-19-40-113(103)131(118(108)75-90)115-42-21-16-37-105(115)110-79-126-128(81-120(110)131)138-124-76-91(55-72-123(124)137-126)88-29-24-32-99(73-88)133(92-30-10-5-11-31-92)98-66-64-97(65-67-98)132(93-56-45-84(46-57-93)82-25-6-3-7-26-82)94-60-49-86(50-61-94)89-53-69-107-102-34-13-18-39-112(102)130(117(107)74-89)114-41-20-15-36-104(114)109-78-125-127(80-119(109)130)136-122-44-23-22-43-121(122)135-125/h3-81H,1-2H3
• InChIKey: RNUBNPRPLOKKGM-UHFFFAOYSA-N
• XLogP: 35.22
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1765.14
LogP ≤ 5	35.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine?

The IUPAC name of 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine (CID 129309143) is 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine?

The canonical SMILES for 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6c(cc54)Oc4cc(-c5cccc(N(c7ccccc7)c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc(-c9ccc%10c(c9)C9(c%11ccccc%11-%10)c%10ccccc%10-c%10cc%11c(cc%109)Oc9ccccc9O%11)cc8)cc7)c5)ccc4O6)cc3)cc21.

What is the InChIKey of 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine?

The InChIKey is RNUBNPRPLOKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H85N3O4/c1-129(2)111-38-17-12-33-101(111)106-71-68-100(77-116(106)129)134(95-58-47-85(48-59-95)83-27-8-4-9-28-83)96-62-51-87(52-63-96)90-54-70-108-103-35-14-19-40-113(103)131(118(108)75-90)115-42-21-16-37-105(115)110-79-126-128(81-120(110)131)138-124-76-91(55-72-123(124)137-126)88-29-24-32-99(73-88)133(92-30-10-5-11-31-92)98-66-64-97(65-67-98)132(93-56-45-84(46-57-93)82-25-6-3-7-26-82)94-60-49-86(50-61-94)89-53-69-107-102-34-13-18-39-112(102)130(117(107)74-89)114-41-20-15-36-104(114)109-78-125-127(80-119(109)130)136-122-44-23-22-43-121(122)135-125/h3-81H,1-2H3.

What are the key properties of 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine?

4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine has a molecular weight of 1765.14 g/mol, XLogP of 35.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[2'-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-yl]phenyl]-4-N-phenyl-1-N-(4-phenylphenyl)-1-N-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-2'-ylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 129309143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).