5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine

C126H86N4 — CID 137492846

About 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine

5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine (PubChem CID 137492846) has the molecular formula C126H86N4 and a molecular weight of 1656.10 g/mol. Its IUPAC name is 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine.

Molecular Properties

• Compound Name: 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine
• PubChem CID: 137492846
• Molecular Formula: C126H86N4
• Molecular Weight: 1656.10 g/mol
• Exact Mass: 1654.69
• IUPAC Name: 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine
• SMILES: Cc1cccc(N(c2cccc(-c3cccc(N(c4ccccc4C)c4cc5c(c6ccccc46)-c4c(c6ccc(N(c7ccccc7)c7ccccc7C)cc6c6ccccc46)C54c5ccccc5-c5ccccc54)c3)c2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccccc3)c3cccc(C)c3)c3ccccc23)C42c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C126H86N4/c1-79-35-31-45-87(71-79)127(91-67-69-105-107(75-91)93-49-13-17-57-101(93)121-119-103-59-19-15-55-99(103)117(129(86-43-9-6-10-44-86)88-46-32-36-80(2)72-88)77-113(119)125(123(105)121)109-61-25-21-51-95(109)96-52-22-26-62-110(96)125)89-47-33-39-83(73-89)84-40-34-48-90(74-84)130(116-66-30-12-38-82(116)4)118-78-114-120(104-60-20-16-56-100(104)118)122-102-58-18-14-50-94(102)108-76-92(128(85-41-7-5-8-42-85)115-65-29-11-37-81(115)3)68-70-106(108)124(122)126(114)111-63-27-23-53-97(111)98-54-24-28-64-112(98)126/h5-78H,1-4H3
• InChIKey: GQEDHCBHHSJLOQ-UHFFFAOYSA-N
• XLogP: 34.07
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1656.10
LogP ≤ 5	34.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine?

The IUPAC name of 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine (CID 137492846) is 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine.

What is the SMILES notation for 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine?

The canonical SMILES for 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine is Cc1cccc(N(c2cccc(-c3cccc(N(c4ccccc4C)c4cc5c(c6ccccc46)-c4c(c6ccc(N(c7ccccc7)c7ccccc7C)cc6c6ccccc46)C54c5ccccc5-c5ccccc54)c3)c2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccccc3)c3cccc(C)c3)c3ccccc23)C42c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine?

The InChIKey is GQEDHCBHHSJLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H86N4/c1-79-35-31-45-87(71-79)127(91-67-69-105-107(75-91)93-49-13-17-57-101(93)121-119-103-59-19-15-55-99(103)117(129(86-43-9-6-10-44-86)88-46-32-36-80(2)72-88)77-113(119)125(123(105)121)109-61-25-21-51-95(109)96-52-22-26-62-110(96)125)89-47-33-39-83(73-89)84-40-34-48-90(74-84)130(116-66-30-12-38-82(116)4)118-78-114-120(104-60-20-16-56-100(104)118)122-102-58-18-14-50-94(102)108-76-92(128(85-41-7-5-8-42-85)115-65-29-11-37-81(115)3)68-70-106(108)124(122)126(114)111-63-27-23-53-97(111)98-54-24-28-64-112(98)126/h5-78H,1-4H3.

What are the key properties of 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine?

5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine has a molecular weight of 1656.10 g/mol, XLogP of 34.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',22'-diamine is sourced from PubChem (CID 137492846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).