2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]

C118H82O4 — CID 167138497

IUPAC2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]
SMILESC#CCOc1ccc(Cc2ccc3c(c2)C(C)=CC2(O3)c3ccccc3-c3cc4cc(-c5cccc6c5C5C=CC=CC5C6(c5ccc(-c6ccc(C7(c8ccc9c%10c(ccc9c8)OC8(C=C%10C)C(/C=C\C=C)=C(C)c9cc%10ccccc%10cc98)c8ccccc8-c8ccccc87)cc6)cc5)c5ccc6cc(OCC#C)ccc6c5)ccc4cc32)cc1
InChIInChI=1S/C118H82O4/c1-7-10-29-103-75(6)101-67-80-22-11-12-23-81(80)69-109(101)115(103)72-74(5)113-95-56-52-91(65-86(95)46-58-112(113)122-115)117(105-31-18-14-24-96(105)97-25-15-19-32-106(97)117)88-47-40-78(41-48-88)79-42-49-89(50-43-79)118(90-51-44-83-66-93(120-60-9-3)55-45-82(83)64-90)107-33-20-16-27-99(107)114-94(28-21-34-108(114)118)85-39-38-84-70-110-102(68-87(84)63-85)98-26-13-17-30-104(98)116(110)71-73(4)100-62-77(37-57-111(100)121-116)61-76-35-53-92(54-36-76)119-59-8-2/h2-3,7,10-58,62-72,99,107H,1,59-61H2,4-6H3/b29-10-
InChIKeyVHHAANPXQZOMKB-DANHRZQXSA-N
MW1563.95 g/mol
LogP27.73
Rot. Bonds14

About 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]

2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] (PubChem CID 167138497) has the molecular formula C118H82O4 and a molecular weight of 1563.95 g/mol. Its IUPAC name is 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene].

Molecular Properties

Compound Name2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]
PubChem CID167138497
Molecular FormulaC118H82O4
Molecular Weight1563.95 g/mol
Exact Mass1562.62
IUPAC Name2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]
SMILESC#CCOc1ccc(Cc2ccc3c(c2)C(C)=CC2(O3)c3ccccc3-c3cc4cc(-c5cccc6c5C5C=CC=CC5C6(c5ccc(-c6ccc(C7(c8ccc9c%10c(ccc9c8)OC8(C=C%10C)C(/C=C\C=C)=C(C)c9cc%10ccccc%10cc98)c8ccccc8-c8ccccc87)cc6)cc5)c5ccc6cc(OCC#C)ccc6c5)ccc4cc32)cc1
InChIInChI=1S/C118H82O4/c1-7-10-29-103-75(6)101-67-80-22-11-12-23-81(80)69-109(101)115(103)72-74(5)113-95-56-52-91(65-86(95)46-58-112(113)122-115)117(105-31-18-14-24-96(105)97-25-15-19-32-106(97)117)88-47-40-78(41-48-88)79-42-49-89(50-43-79)118(90-51-44-83-66-93(120-60-9-3)55-45-82(83)64-90)107-33-20-16-27-99(107)114-94(28-21-34-108(114)118)85-39-38-84-70-110-102(68-87(84)63-85)98-26-13-17-30-104(98)116(110)71-73(4)100-62-77(37-57-111(100)121-116)61-76-35-53-92(54-36-76)119-59-8-2/h2-3,7,10-58,62-72,99,107H,1,59-61H2,4-6H3/b29-10-
InChIKeyVHHAANPXQZOMKB-DANHRZQXSA-N
XLogP27.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.95
LogP ≤ 527.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] with MolForge

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Related Compounds

1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
CID 164808728
4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
CID 164808787
11-[4-[1,1-bis[4-[11-(6-but-2-ynoxynaphthalen-2-yl)benzo[b]fluoren-11-yl]phenyl]ethyl]phenyl]-11-(6-but-2-ynoxynaphthalen-2-yl)benzo[b]fluorene
CID 153299426
11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene
CID 164808737
9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene
CID 177277241
4-[9-[4-[6,12-bis(4-hydroxyphenyl)-12-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]fluoren-9-yl]phenol;6,6,12,12-tetrakis(6-ethenoxynaphthalen-2-yl)indeno[1,2-b]fluorene;6,6,12,12-tetrakis(6-prop-1-en-2-yloxynaphthalen-2-yl)indeno[1,2-b]fluorene;6,6,12,12-tetrakis(6-prop-2-ynoxynaphthalen-2-yl)indeno[1,2-b]fluorene
CID 158750184
2-methyl-5-[6-[9-[6-(2-methyl-1,3-dioxoisoindol-5-yl)oxynaphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyisoindole-1,3-dione;2-methyl-5-[4-[9-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione;tetrakis(2-prop-2-ynoxynaphthalene)
CID 158575071
11,11-bis(6-ethenoxynaphthalen-2-yl)benzo[b]fluorene;7,7-bis(6-ethenoxynaphthalen-2-yl)benzo[c]fluorene;9,9-bis(6-ethenoxynaphthalen-2-yl)fluorene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;9,9-bis(4-ethenoxyphenyl)fluorene
CID 157208087
9-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-10-[4-[2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 123212065
9-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 140834704
8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153299475
9,9-bis(6-ethoxynaphthalen-2-yl)fluorene
CID 166857178

Frequently Asked Questions

What is the IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]?
The IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] (CID 167138497) is 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene].
What is the SMILES notation for 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]?
The canonical SMILES for 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] is C#CCOc1ccc(Cc2ccc3c(c2)C(C)=CC2(O3)c3ccccc3-c3cc4cc(-c5cccc6c5C5C=CC=CC5C6(c5ccc(-c6ccc(C7(c8ccc9c%10c(ccc9c8)OC8(C=C%10C)C(/C=C\C=C)=C(C)c9cc%10ccccc%10cc98)c8ccccc8-c8ccccc87)cc6)cc5)c5ccc6cc(OCC#C)ccc6c5)ccc4cc32)cc1.
What is the InChIKey of 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]?
The InChIKey is VHHAANPXQZOMKB-DANHRZQXSA-N. The full InChI is InChI=1S/C118H82O4/c1-7-10-29-103-75(6)101-67-80-22-11-12-23-81(80)69-109(101)115(103)72-74(5)113-95-56-52-91(65-86(95)46-58-112(113)122-115)117(105-31-18-14-24-96(105)97-25-15-19-32-106(97)117)88-47-40-78(41-48-88)79-42-49-89(50-43-79)118(90-51-44-83-66-93(120-60-9-3)55-45-82(83)64-90)107-33-20-16-27-99(107)114-94(28-21-34-108(114)118)85-39-38-84-70-110-102(68-87(84)63-85)98-26-13-17-30-104(98)116(110)71-73(4)100-62-77(37-57-111(100)121-116)61-76-35-53-92(54-36-76)119-59-8-2/h2-3,7,10-58,62-72,99,107H,1,59-61H2,4-6H3/b29-10-.
What are the key properties of 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]?
2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] has a molecular weight of 1563.95 g/mol, XLogP of 27.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene] is sourced from PubChem (CID 167138497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).