8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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

C125H84N8O4 — CID 153299512

IUPAC8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C125H84N8O4/c1-5-9-69-134-101-57-33-81-73-97(37-29-85(81)77-101)122(105-21-13-61-126-113(105)114-106(122)22-14-62-127-114)93-49-41-89(42-50-93)121(90-43-51-94(52-44-90)123(107-23-15-63-128-115(107)116-108(123)24-16-64-129-116)98-38-30-86-78-102(135-70-10-6-2)58-34-82(86)74-98,91-45-53-95(54-46-91)124(109-25-17-65-130-117(109)118-110(124)26-18-66-131-118)99-39-31-87-79-103(136-71-11-7-3)59-35-83(87)75-99)92-47-55-96(56-48-92)125(111-27-19-67-132-119(111)120-112(125)28-20-68-133-120)100-40-32-88-80-104(137-72-12-8-4)60-36-84(88)76-100/h13-68,73-80H,69-72H2,1-4H3
InChIKeyGOTFLMCULWBCNR-UHFFFAOYSA-N
MW1762.10 g/mol
LogP24.90
Rot. Bonds20

About 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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

8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 (PubChem CID 153299512) has the molecular formula C125H84N8O4 and a molecular weight of 1762.10 g/mol. Its IUPAC name is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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.

Molecular Properties

Compound Name8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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
PubChem CID153299512
Molecular FormulaC125H84N8O4
Molecular Weight1762.10 g/mol
Exact Mass1760.66
IUPAC Name8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C125H84N8O4/c1-5-9-69-134-101-57-33-81-73-97(37-29-85(81)77-101)122(105-21-13-61-126-113(105)114-106(122)22-14-62-127-114)93-49-41-89(42-50-93)121(90-43-51-94(52-44-90)123(107-23-15-63-128-115(107)116-108(123)24-16-64-129-116)98-38-30-86-78-102(135-70-10-6-2)58-34-82(86)74-98,91-45-53-95(54-46-91)124(109-25-17-65-130-117(109)118-110(124)26-18-66-131-118)99-39-31-87-79-103(136-71-11-7-3)59-35-83(87)75-99)92-47-55-96(56-48-92)125(111-27-19-67-132-119(111)120-112(125)28-20-68-133-120)100-40-32-88-80-104(137-72-12-8-4)60-36-84(88)76-100/h13-68,73-80H,69-72H2,1-4H3
InChIKeyGOTFLMCULWBCNR-UHFFFAOYSA-N
XLogP24.90
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.10
LogP ≤ 524.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
CID 158789276
CID 158789276
CID 160539709
CID 160539709
CID 172936741
CID 172936741
CID 172955492
CID 172955492
CID 172985383
CID 172985383
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 91224895
5-[4-[3-Ethoxy-4-[2-ethoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299032
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299035
8-[[1,8,15,22-Tetramethyl-5,11,12,18,19-pentakis(quinolin-8-yloxymethyl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]methoxy]quinoline
CID 134852501
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 139175607
4-(4-Methoxynaphthalen-1-yl)-2,6-dipyridin-2-ylpyridine
CID 139192534

Frequently Asked Questions

What is the IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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?
The IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 153299512) is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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.
What is the SMILES notation for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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?
The canonical SMILES for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 is CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1.
What is the InChIKey of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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?
The InChIKey is GOTFLMCULWBCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H84N8O4/c1-5-9-69-134-101-57-33-81-73-97(37-29-85(81)77-101)122(105-21-13-61-126-113(105)114-106(122)22-14-62-127-114)93-49-41-89(42-50-93)121(90-43-51-94(52-44-90)123(107-23-15-63-128-115(107)116-108(123)24-16-64-129-116)98-38-30-86-78-102(135-70-10-6-2)58-34-82(86)74-98,91-45-53-95(54-46-91)124(109-25-17-65-130-117(109)118-110(124)26-18-66-131-118)99-39-31-87-79-103(136-71-11-7-3)59-35-83(87)75-99)92-47-55-96(56-48-92)125(111-27-19-67-132-119(111)120-112(125)28-20-68-133-120)100-40-32-88-80-104(137-72-12-8-4)60-36-84(88)76-100/h13-68,73-80H,69-72H2,1-4H3.
What are the key properties of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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?
8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 has a molecular weight of 1762.10 g/mol, XLogP of 24.90, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[tris[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 is sourced from PubChem (CID 153299512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).