5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine

C98H69N3O3 — CID 153299364

IUPAC5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)cc4)c4ccccc4-c4cnccc43)ccc2c1
InChIInChI=1S/C98H69N3O3/c1-5-8-53-102-80-44-26-65-56-77(29-23-68(65)59-80)96(89-20-14-11-17-83(89)86-62-99-50-47-92(86)96)74-38-32-71(33-39-74)95(4,72-34-40-75(41-35-72)97(90-21-15-12-18-84(90)87-63-100-51-48-93(87)97)78-30-24-69-60-81(103-54-9-6-2)45-27-66(69)57-78)73-36-42-76(43-37-73)98(91-22-16-13-19-85(91)88-64-101-52-49-94(88)98)79-31-25-70-61-82(104-55-10-7-3)46-28-67(70)58-79/h11-52,56-64H,53-55H2,1-4H3
InChIKeyNMNVOZCPZPMAGB-UHFFFAOYSA-N
MW1336.65 g/mol
LogP20.98
Rot. Bonds15

About 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine

5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine (PubChem CID 153299364) has the molecular formula C98H69N3O3 and a molecular weight of 1336.65 g/mol. Its IUPAC name is 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine.

Molecular Properties

Compound Name5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine
PubChem CID153299364
Molecular FormulaC98H69N3O3
Molecular Weight1336.65 g/mol
Exact Mass1335.53
IUPAC Name5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)cc4)c4ccccc4-c4cnccc43)ccc2c1
InChIInChI=1S/C98H69N3O3/c1-5-8-53-102-80-44-26-65-56-77(29-23-68(65)59-80)96(89-20-14-11-17-83(89)86-62-99-50-47-92(86)96)74-38-32-71(33-39-74)95(4,72-34-40-75(41-35-72)97(90-21-15-12-18-84(90)87-63-100-51-48-93(87)97)78-30-24-69-60-81(103-54-9-6-2)45-27-66(69)57-78)73-36-42-76(43-37-73)98(91-22-16-13-19-85(91)88-64-101-52-49-94(88)98)79-31-25-70-61-82(104-55-10-7-3)46-28-67(70)58-79/h11-52,56-64H,53-55H2,1-4H3
InChIKeyNMNVOZCPZPMAGB-UHFFFAOYSA-N
XLogP20.98
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.65
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine with MolForge

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Related Compounds

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine
CID 153299420
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
5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline
CID 153299447
2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 153299356
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
2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 153299415
9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
CID 153299422
9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide
CID 153299477
9,9-bis(6-ethoxynaphthalen-2-yl)fluorene
CID 166857178
5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]-N,N-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]thiophen-2-amine
CID 153299434
4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline
CID 153299495
2-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]-5-[tris[5-[7-(6-but-2-ynoxynaphthalen-2-yl)benzo[c]fluoren-7-yl]thiophen-2-yl]methyl]thiophene
CID 153299395

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine?
The IUPAC name of 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine (CID 153299364) is 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine.
What is the SMILES notation for 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine?
The canonical SMILES for 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)cc4)c4ccccc4-c4cnccc43)ccc2c1.
What is the InChIKey of 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine?
The InChIKey is NMNVOZCPZPMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H69N3O3/c1-5-8-53-102-80-44-26-65-56-77(29-23-68(65)59-80)96(89-20-14-11-17-83(89)86-62-99-50-47-92(86)96)74-38-32-71(33-39-74)95(4,72-34-40-75(41-35-72)97(90-21-15-12-18-84(90)87-63-100-51-48-93(87)97)78-30-24-69-60-81(103-54-9-6-2)45-27-66(69)57-78)73-36-42-76(43-37-73)98(91-22-16-13-19-85(91)88-64-101-52-49-94(88)98)79-31-25-70-61-82(104-55-10-7-3)46-28-67(70)58-79/h11-52,56-64H,53-55H2,1-4H3.
What are the key properties of 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine?
5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine has a molecular weight of 1336.65 g/mol, XLogP of 20.98, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,1-bis[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenyl]ethyl]phenyl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridine is sourced from PubChem (CID 153299364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).