buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline

C58H48N4 — CID 144856519

IUPACbuta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline
SMILESC=CC=C.c1ccc(-c2ccc3ccc(C4NC(c5ccc(C6Nc7ccccc7C(c7ccc8ccc(-c9ccccc9)cc8c7)N6)cc5)Nc5ccccc54)cc3c2)cc1
InChIInChI=1S/C54H42N4.C4H6/c1-3-11-35(12-4-1)41-27-19-37-21-29-43(33-45(37)31-41)51-47-15-7-9-17-49(47)55-53(57-51)39-23-25-40(26-24-39)54-56-50-18-10-8-16-48(50)52(58-54)44-30-22-38-20-28-42(32-46(38)34-44)36-13-5-2-6-14-36;1-3-4-2/h1-34,51-58H;3-4H,1-2H2
InChIKeyMVZQCOWQESJFKE-UHFFFAOYSA-N
MW801.05 g/mol
LogP14.29
Rot. Bonds7

About buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline

buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline (PubChem CID 144856519) has the molecular formula C58H48N4 and a molecular weight of 801.05 g/mol. Its IUPAC name is buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline.

Molecular Properties

Compound Namebuta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline
PubChem CID144856519
Molecular FormulaC58H48N4
Molecular Weight801.05 g/mol
Exact Mass800.39
IUPAC Namebuta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline
SMILESC=CC=C.c1ccc(-c2ccc3ccc(C4NC(c5ccc(C6Nc7ccccc7C(c7ccc8ccc(-c9ccccc9)cc8c7)N6)cc5)Nc5ccccc54)cc3c2)cc1
InChIInChI=1S/C54H42N4.C4H6/c1-3-11-35(12-4-1)41-27-19-37-21-29-43(33-45(37)31-41)51-47-15-7-9-17-49(47)55-53(57-51)39-23-25-40(26-24-39)54-56-50-18-10-8-16-48(50)52(58-54)44-30-22-38-20-28-42(32-46(38)34-44)36-13-5-2-6-14-36;1-3-4-2/h1-34,51-58H;3-4H,1-2H2
InChIKeyMVZQCOWQESJFKE-UHFFFAOYSA-N
XLogP14.29
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 514.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline?
The IUPAC name of buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline (CID 144856519) is buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline.
What is the SMILES notation for buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline?
The canonical SMILES for buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline is C=CC=C.c1ccc(-c2ccc3ccc(C4NC(c5ccc(C6Nc7ccccc7C(c7ccc8ccc(-c9ccccc9)cc8c7)N6)cc5)Nc5ccccc54)cc3c2)cc1.
What is the InChIKey of buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline?
The InChIKey is MVZQCOWQESJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4.C4H6/c1-3-11-35(12-4-1)41-27-19-37-21-29-43(33-45(37)31-41)51-47-15-7-9-17-49(47)55-53(57-51)39-23-25-40(26-24-39)54-56-50-18-10-8-16-48(50)52(58-54)44-30-22-38-20-28-42(32-46(38)34-44)36-13-5-2-6-14-36;1-3-4-2/h1-34,51-58H;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline?
buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline has a molecular weight of 801.05 g/mol, XLogP of 14.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline is sourced from PubChem (CID 144856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).